(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid

C18H18O5 — CID 67731475

IUPAC(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\C(=O)O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)15(11-18(19)20)13-6-9-16(22-2)17(10-13)23-3/h4-11H,1-3H3,(H,19,20)/b15-11+
InChIKeyIXSNKXPHVCUVNK-RVDMUPIBSA-N
MW314.34 g/mol
LogP3.23
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid

(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 67731475) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID67731475
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\C(=O)O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)15(11-18(19)20)13-6-9-16(22-2)17(10-13)23-3/h4-11H,1-3H3,(H,19,20)/b15-11+
InChIKeyIXSNKXPHVCUVNK-RVDMUPIBSA-N
XLogP3.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19861775
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(Z)-3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421507
4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
CID 69203662
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731497
1,2-dimethoxy-4-[(E)-1-phenylprop-1-enyl]benzene
CID 59021042

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid (CID 67731475) is (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C\C(=O)O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is IXSNKXPHVCUVNK-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)15(11-18(19)20)13-6-9-16(22-2)17(10-13)23-3/h4-11H,1-3H3,(H,19,20)/b15-11+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67731475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).