2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid

C35H26N2O6 — CID 176640305

About 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 176640305) has the molecular formula C35H26N2O6 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 176640305
• Molecular Formula: C35H26N2O6
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.18
• IUPAC Name: 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCC(=O)c1ccc(C2C3=C(N=c4o/c(=C\c5ccc(-c6ccccc6C(=O)O)o5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C35H26N2O6/c1-2-28(38)21-11-13-22(14-12-21)32-27-17-15-20-7-3-4-8-24(20)31(27)36-35-37(32)33(39)30(43-35)19-23-16-18-29(42-23)25-9-5-6-10-26(25)34(40)41/h3-14,16,18-19,32H,2,15,17H2,1H3,(H,40,41)/b30-19-
• InChIKey: AXBSPOJMNITRGG-FSGOGVSDSA-N
• XLogP: 5.40
• TPSA: 115.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid (CID 176640305) is 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid is CCC(=O)c1ccc(C2C3=C(N=c4o/c(=C\c5ccc(-c6ccccc6C(=O)O)o5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is AXBSPOJMNITRGG-FSGOGVSDSA-N. The full InChI is InChI=1S/C35H26N2O6/c1-2-28(38)21-11-13-22(14-12-21)32-27-17-15-20-7-3-4-8-24(20)31(27)36-35-37(32)33(39)30(43-35)19-23-16-18-29(42-23)25-9-5-6-10-26(25)34(40)41/h3-14,16,18-19,32H,2,15,17H2,1H3,(H,40,41)/b30-19-.

What are the key properties of 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?

2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 570.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 176640305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).