2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate

C100H97Cl5N12O28 — CID 161227447

About 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate

2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate (PubChem CID 161227447) has the molecular formula C100H97Cl5N12O28 and a molecular weight of 2092.20 g/mol. Its IUPAC name is 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate.

Molecular Properties

• Compound Name: 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate
• PubChem CID: 161227447
• Molecular Formula: C100H97Cl5N12O28
• Molecular Weight: 2092.20 g/mol
• Exact Mass: 2088.50
• IUPAC Name: 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate
• SMILES: CCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(CN)cc1.COc1ccc(CNc2ncccc2C(=O)O)cc1.COc1ccc(CNc2ncccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl
• InChI: InChI=1S/C19H18N2O5.2C15H12N2O4.2C14H14N2O3.C8H11NO.C7H12O4.C6H4ClNO2.C2Cl4O2/c1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;2*1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;2*1-19-11-6-4-10(5-7-11)9-16-13-12(14(17)18)3-2-8-15-13;1-10-8-4-2-7(6-9)3-5-8;1-3-10-6(8)5-7(9)11-4-2;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h4-10,22H,3,11H2,1-2H3;2*2-8H,9H2,1H3;2*2-8H,9H2,1H3,(H,15,16)(H,17,18);2-5H,6,9H2,1H3;3-5H2,1-2H3;1-3H,(H,9,10)
• InChIKey: UYHSYZMNOHVFTB-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 546.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.20
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate?

The IUPAC name of 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate (CID 161227447) is 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate.

What is the SMILES notation for 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate?

The canonical SMILES for 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate is CCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(CN)cc1.COc1ccc(CNc2ncccc2C(=O)O)cc1.COc1ccc(CNc2ncccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cccnc1Cl.

What is the InChIKey of 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate?

The InChIKey is UYHSYZMNOHVFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5.2C15H12N2O4.2C14H14N2O3.C8H11NO.C7H12O4.C6H4ClNO2.C2Cl4O2/c1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;2*1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;2*1-19-11-6-4-10(5-7-11)9-16-13-12(14(17)18)3-2-8-15-13;1-10-8-4-2-7(6-9)3-5-8;1-3-10-6(8)5-7(9)11-4-2;7-5-4(6(9)10)2-1-3-8-5;3-1(7)8-2(4,5)6/h4-10,22H,3,11H2,1-2H3;2*2-8H,9H2,1H3;2*2-8H,9H2,1H3,(H,15,16)(H,17,18);2-5H,6,9H2,1H3;3-5H2,1-2H3;1-3H,(H,9,10);.

What are the key properties of 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate?

2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate has a molecular weight of 2092.20 g/mol, XLogP of 15.73, 28 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate is sourced from PubChem (CID 161227447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).