2-chloro-5-[(15S,19R)-1-ethyl-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

C27H20ClNO4 — CID 1276061

About 2-chloro-5-[(15S,19R)-1-ethyl-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-[(15S,19R)-1-ethyl-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 1276061) has the molecular formula C27H20ClNO4 and a molecular weight of 457.91 g/mol. Its IUPAC name is 2-chloro-5-[(15S,19R)-1-ethyl-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-[(15S,19R)-1-ethyl-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: 1276061
• Molecular Formula: C27H20ClNO4
• Molecular Weight: 457.91 g/mol
• Exact Mass: 457.11
• IUPAC Name: 2-chloro-5-[(15S,19R)-1-ethyl-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: CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C27H20ClNO4/c1-2-27-18-9-5-3-7-15(18)21(16-8-4-6-10-19(16)27)22-23(27)25(31)29(24(22)30)14-11-12-20(28)17(13-14)26(32)33/h3-13,21-23H,2H2,1H3,(H,32,33)/t21?,22-,23-,27?/m1/s1
• InChIKey: LLMWJBZTHJLJTR-KWMZMRFFSA-N
• XLogP: 5.00
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.91
LogP ≤ 5	5.00
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-[(15S,19R)-1-ethyl-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-[(15S,19R)-1-ethyl-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 1276061) is 2-chloro-5-[(15S,19R)-1-ethyl-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-[(15S,19R)-1-ethyl-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-[(15S,19R)-1-ethyl-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 CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]12.

What is the InChIKey of 2-chloro-5-[(15S,19R)-1-ethyl-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 LLMWJBZTHJLJTR-KWMZMRFFSA-N. The full InChI is InChI=1S/C27H20ClNO4/c1-2-27-18-9-5-3-7-15(18)21(16-8-4-6-10-19(16)27)22-23(27)25(31)29(24(22)30)14-11-12-20(28)17(13-14)26(32)33/h3-13,21-23H,2H2,1H3,(H,32,33)/t21?,22-,23-,27?/m1/s1.

What are the key properties of 2-chloro-5-[(15S,19R)-1-ethyl-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-[(15S,19R)-1-ethyl-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 457.91 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(15S,19R)-1-ethyl-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 1276061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).