3-decoxy-4-phenylbenzoyl chloride

C23H29ClO2 — CID 139626660

IUPAC3-decoxy-4-phenylbenzoyl chloride
SMILESCCCCCCCCCCOc1cc(C(=O)Cl)ccc1-c1ccccc1
InChIInChI=1S/C23H29ClO2/c1-2-3-4-5-6-7-8-12-17-26-22-18-20(23(24)25)15-16-21(22)19-13-10-9-11-14-19/h9-11,13-16,18H,2-8,12,17H2,1H3
InChIKeyBYJMSKVLBNGARC-UHFFFAOYSA-N
MW372.94 g/mol
LogP7.25
Rot. Bonds12

About 3-decoxy-4-phenylbenzoyl chloride

3-decoxy-4-phenylbenzoyl chloride (PubChem CID 139626660) has the molecular formula C23H29ClO2 and a molecular weight of 372.94 g/mol. Its IUPAC name is 3-decoxy-4-phenylbenzoyl chloride.

Molecular Properties

Compound Name3-decoxy-4-phenylbenzoyl chloride
PubChem CID139626660
Molecular FormulaC23H29ClO2
Molecular Weight372.94 g/mol
Exact Mass372.19
IUPAC Name3-decoxy-4-phenylbenzoyl chloride
SMILESCCCCCCCCCCOc1cc(C(=O)Cl)ccc1-c1ccccc1
InChIInChI=1S/C23H29ClO2/c1-2-3-4-5-6-7-8-12-17-26-22-18-20(23(24)25)15-16-21(22)19-13-10-9-11-14-19/h9-11,13-16,18H,2-8,12,17H2,1H3
InChIKeyBYJMSKVLBNGARC-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

(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
1-octadecoxy-2-phenylbenzene
CID 70983974
4-(2-nonoxyphenyl)benzamide
CID 67822371
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate
CID 141156522
3-dodecyl-4-phenylbenzoic acid
CID 19933758
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217

Frequently Asked Questions

What is the IUPAC name of 3-decoxy-4-phenylbenzoyl chloride?
The IUPAC name of 3-decoxy-4-phenylbenzoyl chloride (CID 139626660) is 3-decoxy-4-phenylbenzoyl chloride.
What is the SMILES notation for 3-decoxy-4-phenylbenzoyl chloride?
The canonical SMILES for 3-decoxy-4-phenylbenzoyl chloride is CCCCCCCCCCOc1cc(C(=O)Cl)ccc1-c1ccccc1.
What is the InChIKey of 3-decoxy-4-phenylbenzoyl chloride?
The InChIKey is BYJMSKVLBNGARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO2/c1-2-3-4-5-6-7-8-12-17-26-22-18-20(23(24)25)15-16-21(22)19-13-10-9-11-14-19/h9-11,13-16,18H,2-8,12,17H2,1H3.
What are the key properties of 3-decoxy-4-phenylbenzoyl chloride?
3-decoxy-4-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 3-decoxy-4-phenylbenzoyl chloride is sourced from PubChem (CID 139626660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).