(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid

C18H18O4 — CID 22987086

IUPAC(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H18O4/c1-3-22-17-12-13(5-11-18(19)20)4-10-16(17)14-6-8-15(21-2)9-7-14/h4-12H,3H2,1-2H3,(H,19,20)/b11-5+
InChIKeyVPUHENFALYZGJU-VZUCSPMQSA-N
MW298.34 g/mol
LogP3.86
Rot. Bonds6

About (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid

(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid (PubChem CID 22987086) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
PubChem CID22987086
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H18O4/c1-3-22-17-12-13(5-11-18(19)20)4-10-16(17)14-6-8-15(21-2)9-7-14/h4-12H,3H2,1-2H3,(H,19,20)/b11-5+
InChIKeyVPUHENFALYZGJU-VZUCSPMQSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 90727035
3-[4-(cyclohexylmethoxy)-3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 141008558
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
2-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 22987085
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid (CID 22987086) is (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1-c1ccc(OC)cc1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid?
The InChIKey is VPUHENFALYZGJU-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-22-17-12-13(5-11-18(19)20)4-10-16(17)14-6-8-15(21-2)9-7-14/h4-12H,3H2,1-2H3,(H,19,20)/b11-5+.
What are the key properties of (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid?
(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22987086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).