2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride

C40H34Cl4F3N3O8 — CID 158934518

About 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride

2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride (PubChem CID 158934518) has the molecular formula C40H34Cl4F3N3O8 and a molecular weight of 883.53 g/mol. Its IUPAC name is 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride.

Molecular Properties

• Compound Name: 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride
• PubChem CID: 158934518
• Molecular Formula: C40H34Cl4F3N3O8
• Molecular Weight: 883.53 g/mol
• Exact Mass: 881.11
• IUPAC Name: 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride
• SMILES: Cc1cccc(Cl)c1C(=O)Cl.Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)C(=O)O.Cc1cccc(Cl)c1C(=O)O
• InChI: InChI=1S/C24H21ClF3N3O5.C8H6Cl2O.C8H7ClO2/c1-12-5-4-6-15(25)17(12)20(32)29-16(22(34)35)11-13-7-9-14(10-8-13)18-19(24(26,27)28)30(2)23(36)31(3)21(18)33;2*1-5-3-2-4-6(9)7(5)8(10)11/h4-10,16H,11H2,1-3H3,(H,29,32)(H,34,35);2-4H,1H3;2-4H,1H3,(H,10,11)
• InChIKey: JJMDURMEYXYPDB-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 164.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.53
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride?

The IUPAC name of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride (CID 158934518) is 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride.

What is the SMILES notation for 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride?

The canonical SMILES for 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride is Cc1cccc(Cl)c1C(=O)Cl.Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(-c2c(C(F)(F)F)n(C)c(=O)n(C)c2=O)cc1)C(=O)O.Cc1cccc(Cl)c1C(=O)O.

What is the InChIKey of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride?

The InChIKey is JJMDURMEYXYPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O5.C8H6Cl2O.C8H7ClO2/c1-12-5-4-6-15(25)17(12)20(32)29-16(22(34)35)11-13-7-9-14(10-8-13)18-19(24(26,27)28)30(2)23(36)31(3)21(18)33;2*1-5-3-2-4-6(9)7(5)8(10)11/h4-10,16H,11H2,1-3H3,(H,29,32)(H,34,35);2-4H,1H3;2-4H,1H3,(H,10,11).

What are the key properties of 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride?

2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride has a molecular weight of 883.53 g/mol, XLogP of 8.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride is sourced from PubChem (CID 158934518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).