2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one

C15H16Cl2O3 — CID 71371427

IUPAC2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(OCC=CCCl)ccc1OCC=CCCl
InChIInChI=1S/C15H16Cl2O3/c16-9-1-3-11-19-13-5-7-14(18)15(8-6-13)20-12-4-2-10-17/h1-8H,9-12H2
InChIKeyFIHXIWFFUYRZAS-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.39
Rot. Bonds8

About 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one

2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one (PubChem CID 71371427) has the molecular formula C15H16Cl2O3 and a molecular weight of 315.20 g/mol. Its IUPAC name is 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one
PubChem CID71371427
Molecular FormulaC15H16Cl2O3
Molecular Weight315.20 g/mol
Exact Mass314.05
IUPAC Name2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(OCC=CCCl)ccc1OCC=CCCl
InChIInChI=1S/C15H16Cl2O3/c16-9-1-3-11-19-13-5-7-14(18)15(8-6-13)20-12-4-2-10-17/h1-8H,9-12H2
InChIKeyFIHXIWFFUYRZAS-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile
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4-chloro-1-[(E)-4-chlorobut-2-enoxy]-2-methylbenzene
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1-(4-chlorobut-2-enoxy)-2-iodobenzene
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[4-[(Z)-4-[4-(hydroxymethyl)phenoxy]but-2-enoxy]phenyl]methanol
CID 19261739
7-(4-chlorobut-2-enoxy)-3,4-dihydro-1H-quinolin-2-one
CID 66885925
methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
CID 77051609
4-[(E)-4-(4-chlorophenoxy)but-2-enoxy]aniline
CID 20519139
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478
1-(4-chlorobut-2-enoxy)-2-(trifluoromethyl)benzene
CID 77051712

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one (CID 71371427) is 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one is O=c1ccc(OCC=CCCl)ccc1OCC=CCCl.
What is the InChIKey of 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one?
The InChIKey is FIHXIWFFUYRZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2O3/c16-9-1-3-11-19-13-5-7-14(18)15(8-6-13)20-12-4-2-10-17/h1-8H,9-12H2.
What are the key properties of 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one?
2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one has a molecular weight of 315.20 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-chlorobut-2-enoxy)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71371427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).