5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid

C18H16O5 — CID 11098989

IUPAC5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid
SMILESC=CCc1c(OCc2ccccc2)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H16O5/c1-2-6-14-15(18(21)22)9-13(17(19)20)10-16(14)23-11-12-7-4-3-5-8-12/h2-5,7-10H,1,6,11H2,(H,19,20)(H,21,22)
InChIKeyNIXWIFGKIKYEDA-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.39
Rot. Bonds7

About 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid

5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid (PubChem CID 11098989) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid
PubChem CID11098989
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid
SMILESC=CCc1c(OCc2ccccc2)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H16O5/c1-2-6-14-15(18(21)22)9-13(17(19)20)10-16(14)23-11-12-7-4-3-5-8-12/h2-5,7-10H,1,6,11H2,(H,19,20)(H,21,22)
InChIKeyNIXWIFGKIKYEDA-UHFFFAOYSA-N
XLogP3.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
3-phenylmethoxy-2-prop-2-enylbenzaldehyde
CID 11357203
3-phenylmethoxy-4-prop-2-enylphenol
CID 174520142
4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
N-(4-benzamido-3-cyano-5-phenylmethoxy-2-prop-2-enylphenyl)benzamide
CID 11812928
3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid
CID 21440173

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid (CID 11098989) is 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid is C=CCc1c(OCc2ccccc2)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid?
The InChIKey is NIXWIFGKIKYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-2-6-14-15(18(21)22)9-13(17(19)20)10-16(14)23-11-12-7-4-3-5-8-12/h2-5,7-10H,1,6,11H2,(H,19,20)(H,21,22).
What are the key properties of 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid?
5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 11098989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).