(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid

C16H12Cl2O2 — CID 21322547

IUPAC(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H12Cl2O2/c1-10(8-16(19)20)11-2-4-12(5-3-11)14-7-6-13(17)9-15(14)18/h2-9H,1H3,(H,19,20)/b10-8-
InChIKeyZFGDPKWTENXKNN-NTMALXAHSA-N
MW307.18 g/mol
LogP5.15
Rot. Bonds3

About (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid

(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid (PubChem CID 21322547) has the molecular formula C16H12Cl2O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
PubChem CID21322547
Molecular FormulaC16H12Cl2O2
Molecular Weight307.18 g/mol
Exact Mass306.02
IUPAC Name(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H12Cl2O2/c1-10(8-16(19)20)11-2-4-12(5-3-11)14-7-6-13(17)9-15(14)18/h2-9H,1H3,(H,19,20)/b10-8-
InChIKeyZFGDPKWTENXKNN-NTMALXAHSA-N
XLogP5.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.18
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid
CID 110447047
1-[2-chloro-4-(2,4-dichlorophenyl)phenyl]ethanone
CID 82783018
(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid
CID 110447121
(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684
1-[4-(2-chloro-4-hydroxyphenyl)phenyl]ethanone
CID 141482327
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
(E)-3-(4-iodophenyl)but-2-enoic acid
CID 131527312
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
(E)-3-(4-formylphenyl)but-2-enoic acid
CID 135376045

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid (CID 21322547) is (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid is C/C(=C/C(=O)O)c1ccc(-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid?
The InChIKey is ZFGDPKWTENXKNN-NTMALXAHSA-N. The full InChI is InChI=1S/C16H12Cl2O2/c1-10(8-16(19)20)11-2-4-12(5-3-11)14-7-6-13(17)9-15(14)18/h2-9H,1H3,(H,19,20)/b10-8-.
What are the key properties of (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid?
(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid has a molecular weight of 307.18 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 21322547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).