(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid

C20H21ClO2 — CID 83954326

IUPAC(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C20H21ClO2/c1-13-5-8-15(12-18(13)21)17(19(22)23)11-14-6-9-16(10-7-14)20(2,3)4/h5-12H,1-4H3,(H,22,23)/b17-11-
InChIKeyFHCZSILUFQWSLV-BOPFTXTBSA-N
MW328.84 g/mol
LogP5.57
Rot. Bonds3

About (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid

(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid (PubChem CID 83954326) has the molecular formula C20H21ClO2 and a molecular weight of 328.84 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
PubChem CID83954326
Molecular FormulaC20H21ClO2
Molecular Weight328.84 g/mol
Exact Mass328.12
IUPAC Name(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C20H21ClO2/c1-13-5-8-15(12-18(13)21)17(19(22)23)11-14-6-9-16(10-7-14)20(2,3)4/h5-12H,1-4H3,(H,22,23)/b17-11-
InChIKeyFHCZSILUFQWSLV-BOPFTXTBSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.84
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 83954935
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951117
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 83950650
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(Z)-3-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 83954336
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid (CID 83954326) is (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid is Cc1ccc(/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)O)cc1Cl.
What is the InChIKey of (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid?
The InChIKey is FHCZSILUFQWSLV-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H21ClO2/c1-13-5-8-15(12-18(13)21)17(19(22)23)11-14-6-9-16(10-7-14)20(2,3)4/h5-12H,1-4H3,(H,22,23)/b17-11-.
What are the key properties of (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid?
(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid has a molecular weight of 328.84 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83954326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).