4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate

C16H12O4-2 — CID 22358461

IUPAC4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1-c1ccc(C(=O)[O-])cc1C
InChIInChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyVUYFKAXNJXFNFA-UHFFFAOYSA-L
MW268.27 g/mol
LogP0.70
Rot. Bonds3

About 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate

4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate (PubChem CID 22358461) has the molecular formula C16H12O4-2 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate.

Molecular Properties

Compound Name4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate
PubChem CID22358461
Molecular FormulaC16H12O4-2
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1-c1ccc(C(=O)[O-])cc1C
InChIInChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyVUYFKAXNJXFNFA-UHFFFAOYSA-L
XLogP0.70
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethylphenyl)-3-methylbenzoate
CID 86307245
4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate
CID 6953179
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-(2,4-dicarboxylatophenyl)benzene-1,3-dicarboxylate;formaldehyde;tetrakis(rubidium(1+))
CID 90474756
azanium 4-methylbenzoate
CID 67114247
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
tris(naphthalene-2,6-dicarboxylate);bis(ruthenium(3+))
CID 175019109
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate?
The IUPAC name of 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate (CID 22358461) is 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate.
What is the SMILES notation for 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate?
The canonical SMILES for 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate is Cc1cc(C(=O)[O-])ccc1-c1ccc(C(=O)[O-])cc1C.
What is the InChIKey of 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate?
The InChIKey is VUYFKAXNJXFNFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-2.
What are the key properties of 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate?
4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate has a molecular weight of 268.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate is sourced from PubChem (CID 22358461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).