1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid

C22H16Cl4O2 — CID 70269742

IUPAC1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid
SMILESC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C14H10Cl2.C8H6Cl2O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12;9-8(10,7(11)12)6-4-2-1-3-5-6/h2-9H,1H2;1-5H,(H,11,12)
InChIKeyDDJRXABPHPMMCG-UHFFFAOYSA-N
MW454.18 g/mol
LogP7.46
Rot. Bonds4

About 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid

1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid (PubChem CID 70269742) has the molecular formula C22H16Cl4O2 and a molecular weight of 454.18 g/mol. Its IUPAC name is 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid.

Molecular Properties

Compound Name1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid
PubChem CID70269742
Molecular FormulaC22H16Cl4O2
Molecular Weight454.18 g/mol
Exact Mass451.99
IUPAC Name1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid
SMILESC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C14H10Cl2.C8H6Cl2O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12;9-8(10,7(11)12)6-4-2-1-3-5-6/h2-9H,1H2;1-5H,(H,11,12)
InChIKeyDDJRXABPHPMMCG-UHFFFAOYSA-N
XLogP7.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate
CID 141266892
2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid
CID 69400061
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
4-chloro(13C)benzoic acid
CID 66995527
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
2-[1-(4-chlorophenyl)ethenyl]-N-phenylbenzamide
CID 154711016
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
1-chloro-4-[dichloro(phenyl)methyl]benzene
CID 11000180
4-[dichloro(phenyl)methyl]benzoic acid
CID 57006403
potassium 1-phenylethenylbenzene
CID 19358731
1-phenylethenylbenzene;hydrochloride
CID 70400725

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid?
The IUPAC name of 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid (CID 70269742) is 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid.
What is the SMILES notation for 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid?
The canonical SMILES for 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid is C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(Cl)(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid?
The InChIKey is DDJRXABPHPMMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2.C8H6Cl2O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12;9-8(10,7(11)12)6-4-2-1-3-5-6/h2-9H,1H2;1-5H,(H,11,12).
What are the key properties of 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid?
1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid has a molecular weight of 454.18 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid is sourced from PubChem (CID 70269742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).