2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid

C15H12O5 — CID 117100492

IUPAC2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
SMILESCOc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H12O5/c1-20-13-11(14(16)17)7-10(8-12(13)15(18)19)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyUGTFIMGSSMLCNB-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.76
Rot. Bonds4

About 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid

2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid (PubChem CID 117100492) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
PubChem CID117100492
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
SMILESCOc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H12O5/c1-20-13-11(14(16)17)7-10(8-12(13)15(18)19)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyUGTFIMGSSMLCNB-UHFFFAOYSA-N
XLogP2.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-methoxy-5-phenylbenzoic acid
CID 50882923
2-methoxy-6-phenylquinoline-8-carboxylic acid
CID 170992274
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
2,3-dimethoxy-4-phenylbenzoic acid
CID 22633208
4-fluoro-1-methoxynaphthalene-2-carboxylic acid
CID 66701185
5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
CID 82107051
6-methoxy-4-phenylpyridine-2-carboxylic acid
CID 133096381
propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate
CID 50882965
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
1,3-difluoro-2-methoxy-5-phenylbenzene
CID 164892027
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid (CID 117100492) is 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid is COc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid?
The InChIKey is UGTFIMGSSMLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-20-13-11(14(16)17)7-10(8-12(13)15(18)19)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid?
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 117100492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).