3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one

C17H15ClO — CID 150479979

IUPAC3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
SMILESCC(=O)C(=Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO/c1-13(19)16(11-14-5-3-2-4-6-14)12-15-7-9-17(18)10-8-15/h2-11H,12H2,1H3
InChIKeyHTPRKHOGHUFXRH-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.56
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one

3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one (PubChem CID 150479979) has the molecular formula C17H15ClO and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
PubChem CID150479979
Molecular FormulaC17H15ClO
Molecular Weight270.76 g/mol
Exact Mass270.08
IUPAC Name3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
SMILESCC(=O)C(=Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO/c1-13(19)16(11-14-5-3-2-4-6-14)12-15-7-9-17(18)10-8-15/h2-11H,12H2,1H3
InChIKeyHTPRKHOGHUFXRH-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
CID 67010643
(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
CID 11458843
(E)-3-benzylpent-3-en-2-one
CID 10821122
[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide
CID 11277103
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
bis((Z)-2-benzyl-3-oxobut-1-en-1-olate);nickel(2+)
CID 2750417
2-benzyl-3-(4-chlorophenyl)prop-2-enal
CID 134235556
butane-2,3-dione;chlorobenzene
CID 157270090
(2-methyl-3-phenylprop-1-enyl)benzene
CID 15841501
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one (CID 150479979) is 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one is CC(=O)C(=Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one?
The InChIKey is HTPRKHOGHUFXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO/c1-13(19)16(11-14-5-3-2-4-6-14)12-15-7-9-17(18)10-8-15/h2-11H,12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one?
3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one has a molecular weight of 270.76 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 150479979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).