4-(5-pentyloxan-2-yl)benzoyl chloride

C17H23ClO2 — CID 21247967

IUPAC4-(5-pentyloxan-2-yl)benzoyl chloride
SMILESCCCCCC1CCC(c2ccc(C(=O)Cl)cc2)OC1
InChIInChI=1S/C17H23ClO2/c1-2-3-4-5-13-6-11-16(20-12-13)14-7-9-15(10-8-14)17(18)19/h7-10,13,16H,2-6,11-12H2,1H3
InChIKeyMVSJHNIXTXRCDK-UHFFFAOYSA-N
MW294.82 g/mol
LogP5.11
Rot. Bonds6

About 4-(5-pentyloxan-2-yl)benzoyl chloride

4-(5-pentyloxan-2-yl)benzoyl chloride (PubChem CID 21247967) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 4-(5-pentyloxan-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(5-pentyloxan-2-yl)benzoyl chloride
PubChem CID21247967
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name4-(5-pentyloxan-2-yl)benzoyl chloride
SMILESCCCCCC1CCC(c2ccc(C(=O)Cl)cc2)OC1
InChIInChI=1S/C17H23ClO2/c1-2-3-4-5-13-6-11-16(20-12-13)14-7-9-15(10-8-14)17(18)19/h7-10,13,16H,2-6,11-12H2,1H3
InChIKeyMVSJHNIXTXRCDK-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.82
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
CID 14745755
2-(4-chlorophenyl)-5-octyloxane
CID 21247604
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
5-butyl-2-(4-propoxyphenyl)oxane
CID 21247833
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135

Frequently Asked Questions

What is the IUPAC name of 4-(5-pentyloxan-2-yl)benzoyl chloride?
The IUPAC name of 4-(5-pentyloxan-2-yl)benzoyl chloride (CID 21247967) is 4-(5-pentyloxan-2-yl)benzoyl chloride.
What is the SMILES notation for 4-(5-pentyloxan-2-yl)benzoyl chloride?
The canonical SMILES for 4-(5-pentyloxan-2-yl)benzoyl chloride is CCCCCC1CCC(c2ccc(C(=O)Cl)cc2)OC1.
What is the InChIKey of 4-(5-pentyloxan-2-yl)benzoyl chloride?
The InChIKey is MVSJHNIXTXRCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-2-3-4-5-13-6-11-16(20-12-13)14-7-9-15(10-8-14)17(18)19/h7-10,13,16H,2-6,11-12H2,1H3.
What are the key properties of 4-(5-pentyloxan-2-yl)benzoyl chloride?
4-(5-pentyloxan-2-yl)benzoyl chloride has a molecular weight of 294.82 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pentyloxan-2-yl)benzoyl chloride is sourced from PubChem (CID 21247967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).