acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole

C98H94N10O18 — CID 158101339

About acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole

acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole (PubChem CID 158101339) has the molecular formula C98H94N10O18 and a molecular weight of 1699.88 g/mol. Its IUPAC name is acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole.

Molecular Properties

• Compound Name: acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole
• PubChem CID: 158101339
• Molecular Formula: C98H94N10O18
• Molecular Weight: 1699.88 g/mol
• Exact Mass: 1698.67
• IUPAC Name: acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole
• SMILES: CC(=O)O.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.Nc1cc(OCc2ccccc2)c2ccccc2c1NC(=O)C1CCCO1.O=C(O)C1CCCO1.O=C1C(=O)c2[nH]c(C3CCCO3)nc2-c2ccccc21.Oc1cc2[nH]c(C3CCCO3)nc2c2ccccc12.c1ccc(COc2cc3[nH]c(C4CCCO4)nc3c3ccccc23)cc1
• InChI: InChI=1S/C22H22N2O3.C22H20N2O2.C17H14N2O3.C15H12N2O3.C15H14N2O2.C5H8O3.C2H4O2/c23-18-13-20(27-14-15-7-2-1-3-8-15)16-9-4-5-10-17(16)21(18)24-22(25)19-11-6-12-26-19;1-2-7-15(8-3-1)14-26-20-13-18-21(17-10-5-4-9-16(17)20)24-22(23-18)19-11-6-12-25-19;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;18-13-9-5-2-1-4-8(9)11-12(14(13)19)17-15(16-11)10-6-3-7-20-10;18-12-8-11-14(10-5-2-1-4-9(10)12)17-15(16-11)13-6-3-7-19-13;6-5(7)4-2-1-3-8-4;1-2(3)4/h1-5,7-10,13,19H,6,11-12,14,23H2,(H,24,25);1-5,7-10,13,19H,6,11-12,14H2,(H,23,24);1-10H,11,18H2;1-2,4-5,10H,3,6-7H2,(H,16,17);1-2,4-5,8,13,18H,3,6-7H2,(H,16,17);4H,1-3H2,(H,6,7);1H3,(H,3,4)
• InChIKey: XKMLQOCBWBJOEN-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 413.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1699.88
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?

The IUPAC name of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole (CID 158101339) is acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole.

What is the SMILES notation for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?

The canonical SMILES for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole is CC(=O)O.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.Nc1cc(OCc2ccccc2)c2ccccc2c1NC(=O)C1CCCO1.O=C(O)C1CCCO1.O=C1C(=O)c2[nH]c(C3CCCO3)nc2-c2ccccc21.Oc1cc2[nH]c(C3CCCO3)nc2c2ccccc12.c1ccc(COc2cc3[nH]c(C4CCCO4)nc3c3ccccc23)cc1.

What is the InChIKey of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?

The InChIKey is XKMLQOCBWBJOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3.C22H20N2O2.C17H14N2O3.C15H12N2O3.C15H14N2O2.C5H8O3.C2H4O2/c23-18-13-20(27-14-15-7-2-1-3-8-15)16-9-4-5-10-17(16)21(18)24-22(25)19-11-6-12-26-19;1-2-7-15(8-3-1)14-26-20-13-18-21(17-10-5-4-9-16(17)20)24-22(23-18)19-11-6-12-25-19;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;18-13-9-5-2-1-4-8(9)11-12(14(13)19)17-15(16-11)10-6-3-7-20-10;18-12-8-11-14(10-5-2-1-4-9(10)12)17-15(16-11)13-6-3-7-19-13;6-5(7)4-2-1-3-8-4;1-2(3)4/h1-5,7-10,13,19H,6,11-12,14,23H2,(H,24,25);1-5,7-10,13,19H,6,11-12,14H2,(H,23,24);1-10H,11,18H2;1-2,4-5,10H,3,6-7H2,(H,16,17);1-2,4-5,8,13,18H,3,6-7H2,(H,16,17);4H,1-3H2,(H,6,7);1H3,(H,3,4).

What are the key properties of acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole?

acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole has a molecular weight of 1699.88 g/mol, XLogP of 19.10, 16 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)oxolane-2-carboxamide;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane-2-carboxylic acid;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazol-5-ol;2-(oxolan-2-yl)-5-phenylmethoxy-3H-benzo[e]benzimidazole is sourced from PubChem (CID 158101339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).