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

C16H12Cl2O2 — CID 151338627

IUPAC4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
SMILESO=C(O)C=CC(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-8-6-12(10-15(14)18)13(7-9-16(19)20)11-4-2-1-3-5-11/h1-10,13H,(H,19,20)
InChIKeyOJZGYKHUPQOLSJ-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.77
Rot. Bonds4

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

4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid (PubChem CID 151338627) has the molecular formula C16H12Cl2O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
PubChem CID151338627
Molecular FormulaC16H12Cl2O2
Molecular Weight307.18 g/mol
Exact Mass306.02
IUPAC Name4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
SMILESO=C(O)C=CC(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-8-6-12(10-15(14)18)13(7-9-16(19)20)11-4-2-1-3-5-11/h1-10,13H,(H,19,20)
InChIKeyOJZGYKHUPQOLSJ-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
(Z,4S)-4-(4-chlorophenyl)-4-hydroxybut-2-enoic acid
CID 6914274
(3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol
CID 134968747
(3S)-3-(3,4-dichlorophenyl)-3-phenylpropan-1-ol
CID 102297952
(2R,3S)-2,3-dibromo-1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 98068965
(2S)-2-(3,4-dichlorophenyl)-2-phenylethanamine
CID 26249036
3-(3,4-dichlorophenyl)-2-methylbutanal
CID 123198585
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43139536
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
CID 118675734
[(E)-2-carboxyethenyl]-triphenylphosphanium
CID 6332531

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid (CID 151338627) is 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid is O=C(O)C=CC(c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
The InChIKey is OJZGYKHUPQOLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2/c17-14-8-6-12(10-15(14)18)13(7-9-16(19)20)11-4-2-1-3-5-11/h1-10,13H,(H,19,20).
What are the key properties of 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid?
4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid has a molecular weight of 307.18 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid is sourced from PubChem (CID 151338627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).