2-[(4-carboxyphenyl)methyl]terephthalic acid

C16H12O6 — CID 14323682

IUPAC2-[(4-carboxyphenyl)methyl]terephthalic acid
SMILESO=C(O)c1ccc(Cc2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C16H12O6/c17-14(18)10-3-1-9(2-4-10)7-12-8-11(15(19)20)5-6-13(12)16(21)22/h1-6,8H,7H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXYHDYNHHMOWHBZ-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.37
Rot. Bonds5

About 2-[(4-carboxyphenyl)methyl]terephthalic acid

2-[(4-carboxyphenyl)methyl]terephthalic acid (PubChem CID 14323682) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)methyl]terephthalic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)methyl]terephthalic acid
PubChem CID14323682
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2-[(4-carboxyphenyl)methyl]terephthalic acid
SMILESO=C(O)c1ccc(Cc2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C16H12O6/c17-14(18)10-3-1-9(2-4-10)7-12-8-11(15(19)20)5-6-13(12)16(21)22/h1-6,8H,7H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXYHDYNHHMOWHBZ-UHFFFAOYSA-N
XLogP2.37
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
2-(chloromethyl)terephthalic acid
CID 90704685
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
3-benzyl-4-methylbenzoic acid
CID 22349488
2-benzyl-4-fluorobenzoic acid
CID 68960960
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
CID 116927200
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)methyl]terephthalic acid?
The IUPAC name of 2-[(4-carboxyphenyl)methyl]terephthalic acid (CID 14323682) is 2-[(4-carboxyphenyl)methyl]terephthalic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)methyl]terephthalic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)methyl]terephthalic acid is O=C(O)c1ccc(Cc2cc(C(=O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-carboxyphenyl)methyl]terephthalic acid?
The InChIKey is XYHDYNHHMOWHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c17-14(18)10-3-1-9(2-4-10)7-12-8-11(15(19)20)5-6-13(12)16(21)22/h1-6,8H,7H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[(4-carboxyphenyl)methyl]terephthalic acid?
2-[(4-carboxyphenyl)methyl]terephthalic acid has a molecular weight of 300.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)methyl]terephthalic acid is sourced from PubChem (CID 14323682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).