(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one

C21H26BrClO2 — CID 70305699

IUPAC(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCC2CCCC2C1)c1cc(Cl)c(Br)cc1C
InChIInChI=1S/C21H26BrClO2/c1-12-9-17(22)18(23)10-16(12)19(13(2)24)20(25)21(3)8-7-14-5-4-6-15(14)11-21/h9-10,14-15,25H,4-8,11H2,1-3H3/b20-19-
InChIKeySBCAWGMGEUWHRG-VXPUYCOJSA-N
MW425.79 g/mol
LogP6.88
Rot. Bonds3

About (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one

(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one (PubChem CID 70305699) has the molecular formula C21H26BrClO2 and a molecular weight of 425.79 g/mol. Its IUPAC name is (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one
PubChem CID70305699
Molecular FormulaC21H26BrClO2
Molecular Weight425.79 g/mol
Exact Mass424.08
IUPAC Name(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCC2CCCC2C1)c1cc(Cl)c(Br)cc1C
InChIInChI=1S/C21H26BrClO2/c1-12-9-17(22)18(23)10-16(12)19(13(2)24)20(25)21(3)8-7-14-5-4-6-15(14)11-21/h9-10,14-15,25H,4-8,11H2,1-3H3/b20-19-
InChIKeySBCAWGMGEUWHRG-VXPUYCOJSA-N
XLogP6.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 56.88
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-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one?
The IUPAC name of (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one (CID 70305699) is (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one is CC(=O)/C(=C(/O)C1(C)CCC2CCCC2C1)c1cc(Cl)c(Br)cc1C.
What is the InChIKey of (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one?
The InChIKey is SBCAWGMGEUWHRG-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H26BrClO2/c1-12-9-17(22)18(23)10-16(12)19(13(2)24)20(25)21(3)8-7-14-5-4-6-15(14)11-21/h9-10,14-15,25H,4-8,11H2,1-3H3/b20-19-.
What are the key properties of (E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one?
(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one has a molecular weight of 425.79 g/mol, XLogP of 6.88, 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-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one is sourced from PubChem (CID 70305699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).