2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid

C17H15ClO4 — CID 150971689

IUPAC2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C)c(-c2ccccc2)c(C(=O)O)c(CCl)c1C(=O)O
InChIInChI=1S/C17H15ClO4/c1-9-10(2)14(16(19)20)12(8-18)15(17(21)22)13(9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLOFZGUXNBIDFME-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.11
Rot. Bonds4

About 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid

2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid (PubChem CID 150971689) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid
PubChem CID150971689
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C)c(-c2ccccc2)c(C(=O)O)c(CCl)c1C(=O)O
InChIInChI=1S/C17H15ClO4/c1-9-10(2)14(16(19)20)12(8-18)15(17(21)22)13(9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLOFZGUXNBIDFME-UHFFFAOYSA-N
XLogP4.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trimellitic acid
CID 10708
2,6-Naphthalenedicarboxylic acid
CID 14357
3,4-Dimethylbenzoic acid
CID 12073
2,4,6-Trimethylbenzoic acid
CID 10194
1,4,5,8-Naphthalenetetracarboxylic acid
CID 31422
2-Methyl-[1,1'-biphenyl]-3-carboxylic acid
CID 17850713
2,4-Dimethylbenzoic acid
CID 11897
Nsc28620
CID 231852
5,6,7,8-Tetrahydro-2-naphthoic acid
CID 70804
2-(3,4-Dimethylbenzoyl)benzoic acid
CID 304868
Mls003373803
CID 348957
2-(4-Methylphenyl)benzoic acid
CID 81568

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid (CID 150971689) is 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid is Cc1c(C)c(-c2ccccc2)c(C(=O)O)c(CCl)c1C(=O)O.
What is the InChIKey of 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid?
The InChIKey is LOFZGUXNBIDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-9-10(2)14(16(19)20)12(8-18)15(17(21)22)13(9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid?
2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid has a molecular weight of 318.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150971689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).