4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid

C17H16O5 — CID 150160399

IUPAC4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCOc1ccc(Cc2c(C)cc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C17H16O5/c1-10-7-12(16(18)19)9-15(17(20)21)14(10)8-11-3-5-13(22-2)6-4-11/h3-7,9H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFHHSBNZAMPEMRW-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.99
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid

4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150160399) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID150160399
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCOc1ccc(Cc2c(C)cc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C17H16O5/c1-10-7-12(16(18)19)9-15(17(20)21)14(10)8-11-3-5-13(22-2)6-4-11/h3-7,9H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFHHSBNZAMPEMRW-UHFFFAOYSA-N
XLogP2.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
CID 11289635
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 151098682
3-methoxy-4-(4-methoxyphenyl)-5-methylbenzoic acid
CID 54447835
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
2-(4-methoxybenzoyl)-4-methylbenzoic acid
CID 69212990
5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
CID 90925844

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid (CID 150160399) is 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid is COc1ccc(Cc2c(C)cc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is FHHSBNZAMPEMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-10-7-12(16(18)19)9-15(17(20)21)14(10)8-11-3-5-13(22-2)6-4-11/h3-7,9H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150160399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).