1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one

C14H17ClO2 — CID 123190592

IUPAC1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one
SMILESCC=CCOc1cc(Cl)ccc1C(=O)CCC
InChIInChI=1S/C14H17ClO2/c1-3-5-9-17-14-10-11(15)7-8-12(14)13(16)6-4-2/h3,5,7-8,10H,4,6,9H2,1-2H3
InChIKeyXSAPOOLYRVCLNX-UHFFFAOYSA-N
MW252.74 g/mol
LogP4.28
Rot. Bonds6

About 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one

1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one (PubChem CID 123190592) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one
PubChem CID123190592
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one
SMILESCC=CCOc1cc(Cl)ccc1C(=O)CCC
InChIInChI=1S/C14H17ClO2/c1-3-5-9-17-14-10-11(15)7-8-12(14)13(16)6-4-2/h3,5,7-8,10H,4,6,9H2,1-2H3
InChIKeyXSAPOOLYRVCLNX-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 60676432
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2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
CID 82051215
[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
CID 55562885
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
4-chloro-2-ethoxybenzamide
CID 126998915
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
1-(4-but-2-enoxy-3-chlorophenyl)ethanone
CID 76977275
butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 114075371
4-chloro-2-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 113236443

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one?
The IUPAC name of 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one (CID 123190592) is 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one.
What is the SMILES notation for 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one?
The canonical SMILES for 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one is CC=CCOc1cc(Cl)ccc1C(=O)CCC.
What is the InChIKey of 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one?
The InChIKey is XSAPOOLYRVCLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-3-5-9-17-14-10-11(15)7-8-12(14)13(16)6-4-2/h3,5,7-8,10H,4,6,9H2,1-2H3.
What are the key properties of 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one?
1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one has a molecular weight of 252.74 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one is sourced from PubChem (CID 123190592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).