(E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one

C19H18Cl2O — CID 23629422

IUPAC(E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one
SMILESCC[C@@H](CC(=O)/C=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2O/c1-2-15(16-6-10-18(21)11-7-16)13-19(22)12-5-14-3-8-17(20)9-4-14/h3-12,15H,2,13H2,1H3/b12-5+/t15-/m0/s1
InChIKeyWGHOCIUCMKQZSQ-LYOQKUPSSA-N
MW333.26 g/mol
LogP6.16
Rot. Bonds6

About (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one

(E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one (PubChem CID 23629422) has the molecular formula C19H18Cl2O and a molecular weight of 333.26 g/mol. Its IUPAC name is (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one
PubChem CID23629422
Molecular FormulaC19H18Cl2O
Molecular Weight333.26 g/mol
Exact Mass332.07
IUPAC Name(E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one
SMILESCC[C@@H](CC(=O)/C=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2O/c1-2-15(16-6-10-18(21)11-7-16)13-19(22)12-5-14-3-8-17(20)9-4-14/h3-12,15H,2,13H2,1H3/b12-5+/t15-/m0/s1
InChIKeyWGHOCIUCMKQZSQ-LYOQKUPSSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 56.16
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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Frequently Asked Questions

What is the IUPAC name of (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one?
The IUPAC name of (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one (CID 23629422) is (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one.
What is the SMILES notation for (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one?
The canonical SMILES for (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one is CC[C@@H](CC(=O)/C=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one?
The InChIKey is WGHOCIUCMKQZSQ-LYOQKUPSSA-N. The full InChI is InChI=1S/C19H18Cl2O/c1-2-15(16-6-10-18(21)11-7-16)13-19(22)12-5-14-3-8-17(20)9-4-14/h3-12,15H,2,13H2,1H3/b12-5+/t15-/m0/s1.
What are the key properties of (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one?
(E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one has a molecular weight of 333.26 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one is sourced from PubChem (CID 23629422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).