6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

C111H115BCl4N5O19P — CID 161126650

About 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 161126650) has the molecular formula C111H115BCl4N5O19P and a molecular weight of 2006.75 g/mol. Its IUPAC name is 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

Molecular Properties

• Compound Name: 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• PubChem CID: 161126650
• Molecular Formula: C111H115BCl4N5O19P
• Molecular Weight: 2006.75 g/mol
• Exact Mass: 2003.68
• IUPAC Name: 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• SMILES: CC(=O)Cc1cccc(Cl)c1.CCOC(=O)C=C(C)Cc1cccc(Cl)c1.CCOC(=O)CP(C)(=O)OCC.Cc1cc(O)c2ccc(Cl)cc2c1.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.[Cl-]
• InChI: InChI=1S/C31H30N2O4.C29H26N2O4.C13H15ClO2.C11H10BNO3.C11H9ClO.C9H9ClO.C7H15O4P.ClH/c1-7-35-30(34)29(37-31(3,4)5)25-18(2)16-20-17-21(32-6)8-9-22(20)27(25)23-10-11-24-26-19(13-15-36-24)12-14-33-28(23)26;1-16-14-18-15-19(30-5)6-7-20(18)25(23(16)27(28(32)33)35-29(2,3)4)21-8-9-22-24-17(11-13-34-22)10-12-31-26(21)24;1-3-16-13(15)8-10(2)7-11-5-4-6-12(14)9-11;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;1-7-4-8-6-9(12)2-3-10(8)11(13)5-7;1-7(11)5-8-3-2-4-9(10)6-8;1-4-10-7(8)6-12(3,9)11-5-2;/h8-12,14,16-17,29H,7,13,15H2,1-5H3;6-10,12,14-15,27H,11,13H2,1-4H3,(H,32,33);4-6,8-9H,3,7H2,1-2H3;1-3,5,14-15H,4,6H2;2-6,13H,1H3;2-4,6H,5H2,1H3;4-6H2,1-3H3;1H/t29-;27-;;;;;;/m00....../s1
• InChIKey: WASMMDJFZUACKC-RMHJORPQSA-N
• XLogP: 21.20
• TPSA: 315.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.75
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The IUPAC name of 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 161126650) is 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

What is the SMILES notation for 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The canonical SMILES for 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is CC(=O)Cc1cccc(Cl)c1.CCOC(=O)C=C(C)Cc1cccc(Cl)c1.CCOC(=O)CP(C)(=O)OCC.Cc1cc(O)c2ccc(Cl)cc2c1.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2c1.[C-]#[N+]c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)cc2c1.[Cl-].

What is the InChIKey of 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The InChIKey is WASMMDJFZUACKC-RMHJORPQSA-N. The full InChI is InChI=1S/C31H30N2O4.C29H26N2O4.C13H15ClO2.C11H10BNO3.C11H9ClO.C9H9ClO.C7H15O4P.ClH/c1-7-35-30(34)29(37-31(3,4)5)25-18(2)16-20-17-21(32-6)8-9-22(20)27(25)23-10-11-24-26-19(13-15-36-24)12-14-33-28(23)26;1-16-14-18-15-19(30-5)6-7-20(18)25(23(16)27(28(32)33)35-29(2,3)4)21-8-9-22-24-17(11-13-34-22)10-12-31-26(21)24;1-3-16-13(15)8-10(2)7-11-5-4-6-12(14)9-11;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;1-7-4-8-6-9(12)2-3-10(8)11(13)5-7;1-7(11)5-8-3-2-4-9(10)6-8;1-4-10-7(8)6-12(3,9)11-5-2;/h8-12,14,16-17,29H,7,13,15H2,1-5H3;6-10,12,14-15,27H,11,13H2,1-4H3,(H,32,33);4-6,8-9H,3,7H2,1-2H3;1-3,5,14-15H,4,6H2;2-6,13H,1H3;2-4,6H,5H2,1H3;4-6H2,1-3H3;1H/t29-;27-;;;;;;/m00....../s1.

What are the key properties of 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride has a molecular weight of 2006.75 g/mol, XLogP of 21.20, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-methylnaphthalen-1-ol;1-(3-chlorophenyl)propan-2-one;ethyl 4-(3-chlorophenyl)-3-methylbut-2-enoate;ethyl 2-[ethoxy(methyl)phosphoryl]acetate;ethyl (2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[6-isocyano-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is sourced from PubChem (CID 161126650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).