2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid

C26H18ClNO4 — CID 1294312

About 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid

2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid (PubChem CID 1294312) has the molecular formula C26H18ClNO4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
• PubChem CID: 1294312
• Molecular Formula: C26H18ClNO4
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.09
• IUPAC Name: 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
• SMILES: C[C@]12C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C26H18ClNO4/c1-26-21-16-8-4-2-6-14(16)20(15-7-3-5-9-17(15)21)22(26)23(29)28(25(26)32)13-10-11-19(27)18(12-13)24(30)31/h2-12,20-22H,1H3,(H,30,31)/t20?,21?,22-,26+/m0/s1
• InChIKey: AILZYYFTVCEUHR-WOVMPUMLSA-N
• XLogP: 4.82
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid (CID 1294312) is 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid is C[C@]12C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21.

What is the InChIKey of 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

The InChIKey is AILZYYFTVCEUHR-WOVMPUMLSA-N. The full InChI is InChI=1S/C26H18ClNO4/c1-26-21-16-8-4-2-6-14(16)20(15-7-3-5-9-17(15)21)22(26)23(29)28(25(26)32)13-10-11-19(27)18(12-13)24(30)31/h2-12,20-22H,1H3,(H,30,31)/t20?,21?,22-,26+/m0/s1.

What are the key properties of 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid has a molecular weight of 443.89 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid is sourced from PubChem (CID 1294312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).