benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride

C34H38Cl2O2 — CID 157456534

IUPACbenzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride
SMILESCCC(C)c1ccc(C(=O)c2ccccc2)cc1.CCC(C)c1ccccc1.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C17H18O.C10H14.C7H5ClO.ClH/c1-3-13(2)14-9-11-16(12-10-14)17(18)15-7-5-4-6-8-15;1-3-9(2)10-7-5-4-6-8-10;8-7(9)6-4-2-1-3-5-6;/h4-13H,3H2,1-2H3;4-9H,3H2,1-2H3;1-5H;1H
InChIKeyKPLPJYGAYADOCB-UHFFFAOYSA-N
MW549.58 g/mol
LogP10.12
Rot. Bonds7

About benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride

benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride (PubChem CID 157456534) has the molecular formula C34H38Cl2O2 and a molecular weight of 549.58 g/mol. Its IUPAC name is benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride.

Molecular Properties

Compound Namebenzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride
PubChem CID157456534
Molecular FormulaC34H38Cl2O2
Molecular Weight549.58 g/mol
Exact Mass548.22
IUPAC Namebenzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride
SMILESCCC(C)c1ccc(C(=O)c2ccccc2)cc1.CCC(C)c1ccccc1.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C17H18O.C10H14.C7H5ClO.ClH/c1-3-13(2)14-9-11-16(12-10-14)17(18)15-7-5-4-6-8-15;1-3-9(2)10-7-5-4-6-8-10;8-7(9)6-4-2-1-3-5-6;/h4-13H,3H2,1-2H3;4-9H,3H2,1-2H3;1-5H;1H
InChIKeyKPLPJYGAYADOCB-UHFFFAOYSA-N
XLogP10.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;chloromethane
CID 159084487
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
CID 18994097
2-(4-benzoylphenyl)butanoic acid
CID 22621594
(4-butan-2-ylphenyl)-[4-(methylamino)phenyl]methanone
CID 116917421
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone
CID 82874721
(4-butan-2-ylphenyl)-(furan-3-yl)methanone
CID 43462695
(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
phenyl-[4-(1-tellanylethyl)phenyl]methanone
CID 174989936
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride?
The IUPAC name of benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride (CID 157456534) is benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride.
What is the SMILES notation for benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride?
The canonical SMILES for benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride is CCC(C)c1ccc(C(=O)c2ccccc2)cc1.CCC(C)c1ccccc1.Cl.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride?
The InChIKey is KPLPJYGAYADOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O.C10H14.C7H5ClO.ClH/c1-3-13(2)14-9-11-16(12-10-14)17(18)15-7-5-4-6-8-15;1-3-9(2)10-7-5-4-6-8-10;8-7(9)6-4-2-1-3-5-6;/h4-13H,3H2,1-2H3;4-9H,3H2,1-2H3;1-5H;1H.
What are the key properties of benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride?
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride has a molecular weight of 549.58 g/mol, XLogP of 10.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride is sourced from PubChem (CID 157456534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).