5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid

C27H24ClNO4 — CID 174163935

About 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid

5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 174163935) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 174163935
• Molecular Formula: C27H24ClNO4
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.14
• IUPAC Name: 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cccc(-c2oc3c(C(C)Nc4ccc(Cl)cc4C(=O)O)cc(C)cc3c(=O)c2C)c1
• InChI: InChI=1S/C27H24ClNO4/c1-14-6-5-7-18(10-14)25-16(3)24(30)22-12-15(2)11-20(26(22)33-25)17(4)29-23-9-8-19(28)13-21(23)27(31)32/h5-13,17,29H,1-4H3,(H,31,32)
• InChIKey: AKEPFNOLOQEWNY-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 174163935) is 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cccc(-c2oc3c(C(C)Nc4ccc(Cl)cc4C(=O)O)cc(C)cc3c(=O)c2C)c1.

What is the InChIKey of 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is AKEPFNOLOQEWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-14-6-5-7-18(10-14)25-16(3)24(30)22-12-15(2)11-20(26(22)33-25)17(4)29-23-9-8-19(28)13-21(23)27(31)32/h5-13,17,29H,1-4H3,(H,31,32).

What are the key properties of 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 461.95 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 174163935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).