3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid

C16H12Cl2O2 — CID 57110689

IUPAC3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
SMILESO=C(O)C=C(Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-7-6-12(9-15(14)18)13(10-16(19)20)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,19,20)
InChIKeyLXNPZICXPGHASL-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.70
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid

3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid (PubChem CID 57110689) has the molecular formula C16H12Cl2O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
PubChem CID57110689
Molecular FormulaC16H12Cl2O2
Molecular Weight307.18 g/mol
Exact Mass306.02
IUPAC Name3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
SMILESO=C(O)C=C(Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-7-6-12(9-15(14)18)13(10-16(19)20)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,19,20)
InChIKeyLXNPZICXPGHASL-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.70
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

(E)-4-[4-[(E)-4-oxo-1,5-diphenylpent-2-en-2-yl]phenyl]-1,5-diphenylpent-3-en-2-one
CID 155301097
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylacetamide
CID 5410906
3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
CID 57367550
1-(3,4-dichlorophenyl)-2-phenylmethoxyethanone
CID 55031191
(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid
CID 160591505
N-(3,4-dichlorophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119394
1-(4-bromo-3-chlorophenyl)-2-phenylethanone
CID 81296102
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551233
N-(2-benzylpyrazol-3-yl)-3,4-dichlorobenzamide
CID 7589760
3-methyl-4-phenylbut-2-enoic acid
CID 22414

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid (CID 57110689) is 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid is O=C(O)C=C(Cc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
The InChIKey is LXNPZICXPGHASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2/c17-14-7-6-12(9-15(14)18)13(10-16(19)20)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,19,20).
What are the key properties of 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid has a molecular weight of 307.18 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid is sourced from PubChem (CID 57110689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).