3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid

C18H18O5 — CID 3498269

IUPAC3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=C(C(=O)O)c2ccc(OC)cc2)ccc1O
InChIInChI=1S/C18H18O5/c1-3-23-17-11-12(4-9-16(17)19)10-15(18(20)21)13-5-7-14(22-2)8-6-13/h4-11,19H,3H2,1-2H3,(H,20,21)
InChIKeyDSKMHZMJIJILJO-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.42
Rot. Bonds6

About 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid

3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 3498269) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID3498269
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=C(C(=O)O)c2ccc(OC)cc2)ccc1O
InChIInChI=1S/C18H18O5/c1-3-23-17-11-12(4-9-16(17)19)10-15(18(20)21)13-5-7-14(22-2)8-6-13/h4-11,19H,3H2,1-2H3,(H,20,21)
InChIKeyDSKMHZMJIJILJO-UHFFFAOYSA-N
XLogP3.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
(Z)-2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 83954190
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83951529
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
(Z)-2-(4-hydroxyphenyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 83953947
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
(E)-2-[4-(3-hydroxypropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 118274610
(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 22680887
(Z)-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83950433
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20988799

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid (CID 3498269) is 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid is CCOc1cc(C=C(C(=O)O)c2ccc(OC)cc2)ccc1O.
What is the InChIKey of 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is DSKMHZMJIJILJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-23-17-11-12(4-9-16(17)19)10-15(18(20)21)13-5-7-14(22-2)8-6-13/h4-11,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid?
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3498269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).