(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid

C17H12ClF3O2 — CID 83950650

IUPAC(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccccc2C(F)(F)F)C(=O)O)cc1Cl
InChIInChI=1S/C17H12ClF3O2/c1-10-6-7-11(9-15(10)18)13(16(22)23)8-12-4-2-3-5-14(12)17(19,20)21/h2-9H,1H3,(H,22,23)/b13-8-
InChIKeyPUILCXSEDYGUQY-JYRVWZFOSA-N
MW340.73 g/mol
LogP5.29
Rot. Bonds3

About (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid

(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 83950650) has the molecular formula C17H12ClF3O2 and a molecular weight of 340.73 g/mol. Its IUPAC name is (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID83950650
Molecular FormulaC17H12ClF3O2
Molecular Weight340.73 g/mol
Exact Mass340.05
IUPAC Name(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccccc2C(F)(F)F)C(=O)O)cc1Cl
InChIInChI=1S/C17H12ClF3O2/c1-10-6-7-11(9-15(10)18)13(16(22)23)8-12-4-2-3-5-14(12)17(19,20)21/h2-9H,1H3,(H,22,23)/b13-8-
InChIKeyPUILCXSEDYGUQY-JYRVWZFOSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.73
LogP ≤ 55.29
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-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83954326
2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
CID 83954049
(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 83954935
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367
(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 83954746
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
1-[(E)-2-fluoro-2-phenylethenyl]-2-(trifluoromethyl)benzene
CID 11076364
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylphenyl)methanone
CID 107561557
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951117

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 83950650) is (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid is Cc1ccc(/C(=C/c2ccccc2C(F)(F)F)C(=O)O)cc1Cl.
What is the InChIKey of (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is PUILCXSEDYGUQY-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12ClF3O2/c1-10-6-7-11(9-15(10)18)13(16(22)23)8-12-4-2-3-5-14(12)17(19,20)21/h2-9H,1H3,(H,22,23)/b13-8-.
What are the key properties of (Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 340.73 g/mol, XLogP of 5.29, 3 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-[2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 83950650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).