(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid

C19H19ClO2 — CID 83954935

IUPAC(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(C(C)C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C19H19ClO2/c1-12(2)15-8-5-14(6-9-15)10-17(19(21)22)16-7-4-13(3)18(20)11-16/h4-12H,1-3H3,(H,21,22)/b17-10-
InChIKeyGTJSNDJYJQWHCK-YVLHZVERSA-N
MW314.81 g/mol
LogP5.40
Rot. Bonds4

About (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid

(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid (PubChem CID 83954935) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
PubChem CID83954935
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Name(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(C(C)C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C19H19ClO2/c1-12(2)15-8-5-14(6-9-15)10-17(19(21)22)16-7-4-13(3)18(20)11-16/h4-12H,1-3H3,(H,21,22)/b17-10-
InChIKeyGTJSNDJYJQWHCK-YVLHZVERSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.40
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)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83954326
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951117
(Z)-3-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
(Z)-2-(3-ethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 83954942
(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 83950650
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(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
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
CID 106817799
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid (CID 83954935) is (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid is Cc1ccc(/C(=C/c2ccc(C(C)C)cc2)C(=O)O)cc1Cl.
What is the InChIKey of (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid?
The InChIKey is GTJSNDJYJQWHCK-YVLHZVERSA-N. The full InChI is InChI=1S/C19H19ClO2/c1-12(2)15-8-5-14(6-9-15)10-17(19(21)22)16-7-4-13(3)18(20)11-16/h4-12H,1-3H3,(H,21,22)/b17-10-.
What are the key properties of (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid?
(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid has a molecular weight of 314.81 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83954935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).