2-decoxy-6-phenylbenzoyl chloride

C23H29ClO2 — CID 54019687

IUPAC2-decoxy-6-phenylbenzoyl chloride
SMILESCCCCCCCCCCOc1cccc(-c2ccccc2)c1C(=O)Cl
InChIInChI=1S/C23H29ClO2/c1-2-3-4-5-6-7-8-12-18-26-21-17-13-16-20(22(21)23(24)25)19-14-10-9-11-15-19/h9-11,13-17H,2-8,12,18H2,1H3
InChIKeyKYBLRGBYMXEVDM-UHFFFAOYSA-N
MW372.94 g/mol
LogP7.25
Rot. Bonds12

About 2-decoxy-6-phenylbenzoyl chloride

2-decoxy-6-phenylbenzoyl chloride (PubChem CID 54019687) has the molecular formula C23H29ClO2 and a molecular weight of 372.94 g/mol. Its IUPAC name is 2-decoxy-6-phenylbenzoyl chloride.

Molecular Properties

Compound Name2-decoxy-6-phenylbenzoyl chloride
PubChem CID54019687
Molecular FormulaC23H29ClO2
Molecular Weight372.94 g/mol
Exact Mass372.19
IUPAC Name2-decoxy-6-phenylbenzoyl chloride
SMILESCCCCCCCCCCOc1cccc(-c2ccccc2)c1C(=O)Cl
InChIInChI=1S/C23H29ClO2/c1-2-3-4-5-6-7-8-12-18-26-21-17-13-16-20(22(21)23(24)25)19-14-10-9-11-15-19/h9-11,13-17H,2-8,12,18H2,1H3
InChIKeyKYBLRGBYMXEVDM-UHFFFAOYSA-N
XLogP7.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 57.25
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

1-octadecoxy-2-phenylbenzene
CID 70983974
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-phenyl-6-propoxybenzamide
CID 57275841
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
2-hexadecoxy-6-(4-hydroxybutoxy)benzoic acid
CID 139706110
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2-decoxy-6-phenylbenzonitrile
CID 70475656
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
hexyl (2-phenylphenyl) carbonate
CID 67180373
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
4-(2-nonoxyphenyl)benzamide
CID 67822371

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-6-phenylbenzoyl chloride?
The IUPAC name of 2-decoxy-6-phenylbenzoyl chloride (CID 54019687) is 2-decoxy-6-phenylbenzoyl chloride.
What is the SMILES notation for 2-decoxy-6-phenylbenzoyl chloride?
The canonical SMILES for 2-decoxy-6-phenylbenzoyl chloride is CCCCCCCCCCOc1cccc(-c2ccccc2)c1C(=O)Cl.
What is the InChIKey of 2-decoxy-6-phenylbenzoyl chloride?
The InChIKey is KYBLRGBYMXEVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO2/c1-2-3-4-5-6-7-8-12-18-26-21-17-13-16-20(22(21)23(24)25)19-14-10-9-11-15-19/h9-11,13-17H,2-8,12,18H2,1H3.
What are the key properties of 2-decoxy-6-phenylbenzoyl chloride?
2-decoxy-6-phenylbenzoyl chloride has a molecular weight of 372.94 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-6-phenylbenzoyl chloride is sourced from PubChem (CID 54019687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).