3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride

C29H33ClO — CID 19024843

IUPAC3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride
SMILESCC(C)Cc1ccc(C(Cc2cccc(C(=O)Cl)c2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C29H33ClO/c1-20(2)16-22-8-12-25(13-9-22)28(19-24-6-5-7-27(18-24)29(30)31)26-14-10-23(11-15-26)17-21(3)4/h5-15,18,20-21,28H,16-17,19H2,1-4H3
InChIKeyZSIOGGDXUOPUPS-UHFFFAOYSA-N
MW433.04 g/mol
LogP7.84
Rot. Bonds9

About 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride

3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride (PubChem CID 19024843) has the molecular formula C29H33ClO and a molecular weight of 433.04 g/mol. Its IUPAC name is 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride.

Molecular Properties

Compound Name3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride
PubChem CID19024843
Molecular FormulaC29H33ClO
Molecular Weight433.04 g/mol
Exact Mass432.22
IUPAC Name3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride
SMILESCC(C)Cc1ccc(C(Cc2cccc(C(=O)Cl)c2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C29H33ClO/c1-20(2)16-22-8-12-25(13-9-22)28(19-24-6-5-7-27(18-24)29(30)31)26-14-10-23(11-15-26)17-21(3)4/h5-15,18,20-21,28H,16-17,19H2,1-4H3
InChIKeyZSIOGGDXUOPUPS-UHFFFAOYSA-N
XLogP7.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)benzamide
CID 23130390
2-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylethanone
CID 116551357
(2R)-2-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylethanone
CID 104891234
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
1-[3-(2-methylpropyl)phenyl]-2-phenylsulfanylethanone
CID 116543260
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
2,2,3,3-tetrafluoro-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 114032586
2-(2,6-dichlorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543159
3-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylpropan-1-one
CID 116567154
N,3-bis(2-methylpropyl)benzamide
CID 176945198
(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one
CID 103453516
(2,6-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543370

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride?
The IUPAC name of 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride (CID 19024843) is 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride.
What is the SMILES notation for 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride?
The canonical SMILES for 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride is CC(C)Cc1ccc(C(Cc2cccc(C(=O)Cl)c2)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride?
The InChIKey is ZSIOGGDXUOPUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClO/c1-20(2)16-22-8-12-25(13-9-22)28(19-24-6-5-7-27(18-24)29(30)31)26-14-10-23(11-15-26)17-21(3)4/h5-15,18,20-21,28H,16-17,19H2,1-4H3.
What are the key properties of 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride?
3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride has a molecular weight of 433.04 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride is sourced from PubChem (CID 19024843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).