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

C21H24O3 — CID 83951937

IUPAC(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(/C=C(\C(=O)O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C21H24O3/c1-4-5-12-24-18-10-8-17(9-11-18)14-20(21(22)23)19-13-15(2)6-7-16(19)3/h6-11,13-14H,4-5,12H2,1-3H3,(H,22,23)/b20-14-
InChIKeyQIUUTGUQUWMXSF-ZHZULCJRSA-N
MW324.42 g/mol
LogP5.11
Rot. Bonds7

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

(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid (PubChem CID 83951937) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
PubChem CID83951937
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(/C=C(\C(=O)O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C21H24O3/c1-4-5-12-24-18-10-8-17(9-11-18)14-20(21(22)23)19-13-15(2)6-7-16(19)3/h6-11,13-14H,4-5,12H2,1-3H3,(H,22,23)/b20-14-
InChIKeyQIUUTGUQUWMXSF-ZHZULCJRSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83951821
(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 112720533
(Z)-2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 83954190
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83953026
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
(Z)-2-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950888
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
(Z)-3-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20984698
2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 54230127
(Z)-2-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83955074
2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid
CID 69491799
(Z)-2-(2,4-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952117

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid (CID 83951937) is (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid is CCCCOc1ccc(/C=C(\C(=O)O)c2cc(C)ccc2C)cc1.
What is the InChIKey of (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
The InChIKey is QIUUTGUQUWMXSF-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-5-12-24-18-10-8-17(9-11-18)14-20(21(22)23)19-13-15(2)6-7-16(19)3/h6-11,13-14H,4-5,12H2,1-3H3,(H,22,23)/b20-14-.
What are the key properties of (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid?
(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid has a molecular weight of 324.42 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83951937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).