4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid

C17H14O6 — CID 174445004

IUPAC4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1ccc(Cc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C17H14O6/c1-23-17(22)11-4-2-10(3-5-11)8-12-6-7-13(15(18)19)9-14(12)16(20)21/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXJOJYZZUYQSGOJ-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.46
Rot. Bonds5

About 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid

4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174445004) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID174445004
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1ccc(Cc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C17H14O6/c1-23-17(22)11-4-2-10(3-5-11)8-12-6-7-13(15(18)19)9-14(12)16(20)21/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXJOJYZZUYQSGOJ-UHFFFAOYSA-N
XLogP2.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
CID 18476060
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
ethane;4-methoxycarbonylphthalic acid
CID 143938031

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid (CID 174445004) is 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid is COC(=O)c1ccc(Cc2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is XJOJYZZUYQSGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-23-17(22)11-4-2-10(3-5-11)8-12-6-7-13(15(18)19)9-14(12)16(20)21/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid?
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174445004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).