(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one

C18H22BrClO2 — CID 70308040

IUPAC(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCCCC1)c1cc(C)c(Br)cc1Cl
InChIInChI=1S/C18H22BrClO2/c1-11-9-13(15(20)10-14(11)19)16(12(2)21)17(22)18(3)7-5-4-6-8-18/h9-10,22H,4-8H2,1-3H3/b17-16-
InChIKeyGBPUDKIXUKJEKH-MSUUIHNZSA-N
MW385.73 g/mol
LogP6.24
Rot. Bonds3

About (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one

(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one (PubChem CID 70308040) has the molecular formula C18H22BrClO2 and a molecular weight of 385.73 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
PubChem CID70308040
Molecular FormulaC18H22BrClO2
Molecular Weight385.73 g/mol
Exact Mass384.05
IUPAC Name(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCCCC1)c1cc(C)c(Br)cc1Cl
InChIInChI=1S/C18H22BrClO2/c1-11-9-13(15(20)10-14(11)19)16(12(2)21)17(22)18(3)7-5-4-6-8-18/h9-10,22H,4-8H2,1-3H3/b17-16-
InChIKeyGBPUDKIXUKJEKH-MSUUIHNZSA-N
XLogP6.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.73
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one (CID 70308040) is (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one is CC(=O)/C(=C(/O)C1(C)CCCCC1)c1cc(C)c(Br)cc1Cl.
What is the InChIKey of (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
The InChIKey is GBPUDKIXUKJEKH-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H22BrClO2/c1-11-9-13(15(20)10-14(11)19)16(12(2)21)17(22)18(3)7-5-4-6-8-18/h9-10,22H,4-8H2,1-3H3/b17-16-.
What are the key properties of (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one?
(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one has a molecular weight of 385.73 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 70308040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).