4-pent-1-enoxybenzoyl chloride

C12H13ClO2 — CID 139792232

IUPAC4-pent-1-enoxybenzoyl chloride
SMILESCCCC=COc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h4-9H,2-3H2,1H3
InChIKeySEPHHILNVNJIJM-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.76
Rot. Bonds5

About 4-pent-1-enoxybenzoyl chloride

4-pent-1-enoxybenzoyl chloride (PubChem CID 139792232) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-pent-1-enoxybenzoyl chloride.

Molecular Properties

Compound Name4-pent-1-enoxybenzoyl chloride
PubChem CID139792232
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name4-pent-1-enoxybenzoyl chloride
SMILESCCCC=COc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C12H13ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h4-9H,2-3H2,1H3
InChIKeySEPHHILNVNJIJM-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-pent-1-enoxybenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-pent-1-enoxyphenyl)benzoic acid
CID 57036300
1-ethyl-4-[(E)-pent-1-enoxy]benzene
CID 89304305
4-pent-1-enoxycarbonylbenzoic acid
CID 139900322
(4-carbonochloridoylphenyl) acetate
CID 2756254
1-but-1-enoxy-4-(1,2,2-triphenylethenyl)benzene
CID 175227501
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
CID 67948554
[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527
pent-1-enyl carbonobromidate
CID 141324440
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-(4-carbonochloridoylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 139600993
propyl 3-(4-carbonochloridoylphenoxy)-3-chloropropanoate
CID 174644892

Frequently Asked Questions

What is the IUPAC name of 4-pent-1-enoxybenzoyl chloride?
The IUPAC name of 4-pent-1-enoxybenzoyl chloride (CID 139792232) is 4-pent-1-enoxybenzoyl chloride.
What is the SMILES notation for 4-pent-1-enoxybenzoyl chloride?
The canonical SMILES for 4-pent-1-enoxybenzoyl chloride is CCCC=COc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-pent-1-enoxybenzoyl chloride?
The InChIKey is SEPHHILNVNJIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h4-9H,2-3H2,1H3.
What are the key properties of 4-pent-1-enoxybenzoyl chloride?
4-pent-1-enoxybenzoyl chloride has a molecular weight of 224.69 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-enoxybenzoyl chloride is sourced from PubChem (CID 139792232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).