5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

C23H15Cl3O6 — CID 11970743

About 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 11970743) has the molecular formula C23H15Cl3O6 and a molecular weight of 493.73 g/mol. Its IUPAC name is 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
• PubChem CID: 11970743
• Molecular Formula: C23H15Cl3O6
• Molecular Weight: 493.73 g/mol
• Exact Mass: 491.99
• IUPAC Name: 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
• SMILES: CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2ccc(Cl)c(Cl)c2Cl)C=C(C(=O)O)C1=O
• InChI: InChI=1S/C23H15Cl3O6/c1-9-5-11(7-14(20(9)27)22(29)30)17(13-3-4-16(24)19(26)18(13)25)12-6-10(2)21(28)15(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)
• InChIKey: KDOYGFXXTQWWGR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?

The IUPAC name of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid (CID 11970743) is 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

What is the SMILES notation for 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?

The canonical SMILES for 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid is CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2ccc(Cl)c(Cl)c2Cl)C=C(C(=O)O)C1=O.

What is the InChIKey of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?

The InChIKey is KDOYGFXXTQWWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3O6/c1-9-5-11(7-14(20(9)27)22(29)30)17(13-3-4-16(24)19(26)18(13)25)12-6-10(2)21(28)15(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32).

What are the key properties of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?

5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 493.73 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,3,4-trichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 11970743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).