(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid

C20H21ClO3 — CID 112720533

IUPAC(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(/C=C(\C(=O)O)c2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C20H21ClO3/c1-4-9-24-19-8-7-15(12-18(19)21)11-17(20(22)23)16-10-13(2)5-6-14(16)3/h5-8,10-12H,4,9H2,1-3H3,(H,22,23)/b17-11-
InChIKeyAGGAZVSETFRSHO-BOPFTXTBSA-N
MW344.84 g/mol
LogP5.37
Rot. Bonds6

About (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid

(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid (PubChem CID 112720533) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
PubChem CID112720533
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Name(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(/C=C(\C(=O)O)c2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C20H21ClO3/c1-4-9-24-19-8-7-15(12-18(19)21)11-17(20(22)23)16-10-13(2)5-6-14(16)3/h5-8,10-12H,4,9H2,1-3H3,(H,22,23)/b17-11-
InChIKeyAGGAZVSETFRSHO-BOPFTXTBSA-N
XLogP5.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.84
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83953026
(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 112720535
(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83951937
(Z)-2-(2,4-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952117
(Z)-2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 83954190
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
(Z)-2-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83955074
(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 20988508
N-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92658024
(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83951821
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid (CID 112720533) is (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid is CCCOc1ccc(/C=C(\C(=O)O)c2cc(C)ccc2C)cc1Cl.
What is the InChIKey of (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The InChIKey is AGGAZVSETFRSHO-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-4-9-24-19-8-7-15(12-18(19)21)11-17(20(22)23)16-10-13(2)5-6-14(16)3/h5-8,10-12H,4,9H2,1-3H3,(H,22,23)/b17-11-.
What are the key properties of (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid has a molecular weight of 344.84 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 112720533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).