(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid

C17H16O4 — CID 13378251

IUPAC(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cccc(/C=C(/C(=O)O)c2cccc(OC)c2)c1
InChIInChI=1S/C17H16O4/c1-20-14-7-3-5-12(9-14)10-16(17(18)19)13-6-4-8-15(11-13)21-2/h3-11H,1-2H3,(H,18,19)/b16-10+
InChIKeyNSMLKKHUPQYECT-MHWRWJLKSA-N
MW284.31 g/mol
LogP3.33
Rot. Bonds5

About (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid

(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid (PubChem CID 13378251) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
PubChem CID13378251
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cccc(/C=C(/C(=O)O)c2cccc(OC)c2)c1
InChIInChI=1S/C17H16O4/c1-20-14-7-3-5-12(9-14)10-16(17(18)19)13-6-4-8-15(11-13)21-2/h3-11H,1-2H3,(H,18,19)/b16-10+
InChIKeyNSMLKKHUPQYECT-MHWRWJLKSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120
(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239542
1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene
CID 164679248
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
(Z)-2-(3-hydroxyphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 83951696
(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
(Z)-3-(2-ethoxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83955905
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid (CID 13378251) is (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid is COc1cccc(/C=C(/C(=O)O)c2cccc(OC)c2)c1.
What is the InChIKey of (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is NSMLKKHUPQYECT-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-14-7-3-5-12(9-14)10-16(17(18)19)13-6-4-8-15(11-13)21-2/h3-11H,1-2H3,(H,18,19)/b16-10+.
What are the key properties of (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid?
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 13378251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).