(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid

C24H22O4 — CID 130342948

IUPAC(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(-c3cccc(CO)c3)c(C)c2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C24H22O4/c1-16-12-19(6-9-22(16)18-5-3-4-17(13-18)15-25)23-10-8-21(28-2)14-20(23)7-11-24(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b11-7+
InChIKeyQLLXAFZDEQYSBX-YRNVUSSQSA-N
MW374.44 g/mol
LogP4.93
Rot. Bonds6

About (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 130342948) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid
PubChem CID130342948
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(-c3cccc(CO)c3)c(C)c2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C24H22O4/c1-16-12-19(6-9-22(16)18-5-3-4-17(13-18)15-25)23-10-8-21(28-2)14-20(23)7-11-24(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b11-7+
InChIKeyQLLXAFZDEQYSBX-YRNVUSSQSA-N
XLogP4.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342680
ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
methane;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid
CID 162205972
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342694
(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 88879453
ethyl 3-[5-hydroxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]prop-2-enoate
CID 76714369
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
CID 87293717
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
(3-methoxyphenyl)(113C)methanol
CID 11593446

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid (CID 130342948) is (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid is COc1ccc(-c2ccc(-c3cccc(CO)c3)c(C)c2)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is QLLXAFZDEQYSBX-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H22O4/c1-16-12-19(6-9-22(16)18-5-3-4-17(13-18)15-25)23-10-8-21(28-2)14-20(23)7-11-24(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/b11-7+.
What are the key properties of (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 374.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 130342948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).