3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid

C19H19ClO4 — CID 1421836

IUPAC3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(C(=Cc2ccc(Cl)cc2)C(=O)O)cc1OCC
InChIInChI=1S/C19H19ClO4/c1-3-23-17-10-7-14(12-18(17)24-4-2)16(19(21)22)11-13-5-8-15(20)9-6-13/h5-12H,3-4H2,1-2H3,(H,21,22)
InChIKeyNDQCLCLFLWQTJI-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.76
Rot. Bonds7

About 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid

3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid (PubChem CID 1421836) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
PubChem CID1421836
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(C(=Cc2ccc(Cl)cc2)C(=O)O)cc1OCC
InChIInChI=1S/C19H19ClO4/c1-3-23-17-10-7-14(12-18(17)24-4-2)16(19(21)22)11-13-5-8-15(20)9-6-13/h5-12H,3-4H2,1-2H3,(H,21,22)
InChIKeyNDQCLCLFLWQTJI-UHFFFAOYSA-N
XLogP4.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.76
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-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(Z)-2-(4-chlorophenyl)-3-(2,4-diethoxyphenyl)prop-2-enoic acid
CID 112720546
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
(E)-2-[(4-chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7481722
4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid
CID 83955793
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 112720633
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid (CID 1421836) is 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid is CCOc1ccc(C(=Cc2ccc(Cl)cc2)C(=O)O)cc1OCC.
What is the InChIKey of 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid?
The InChIKey is NDQCLCLFLWQTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-3-23-17-10-7-14(12-18(17)24-4-2)16(19(21)22)11-13-5-8-15(20)9-6-13/h5-12H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid?
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid has a molecular weight of 346.81 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 1421836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).