benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane

C24H35Cl3O2 — CID 159698256

IUPACbenzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
SMILESCC.CC.O=C(CCCCl)c1ccccc1.O=C(Cl)CCCCl.c1ccccc1
InChIInChI=1S/C10H11ClO.C6H6.C4H6Cl2O.2C2H6/c11-8-4-7-10(12)9-5-2-1-3-6-9;1-2-4-6-5-3-1;5-3-1-2-4(6)7;2*1-2/h1-3,5-6H,4,7-8H2;1-6H;1-3H2;2*1-2H3
InChIKeyMXHFTXIVBPUKAS-UHFFFAOYSA-N
MW461.90 g/mol
LogP8.40
Rot. Bonds7

About benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane

benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane (PubChem CID 159698256) has the molecular formula C24H35Cl3O2 and a molecular weight of 461.90 g/mol. Its IUPAC name is benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane.

Molecular Properties

Compound Namebenzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
PubChem CID159698256
Molecular FormulaC24H35Cl3O2
Molecular Weight461.90 g/mol
Exact Mass460.17
IUPAC Namebenzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
SMILESCC.CC.O=C(CCCCl)c1ccccc1.O=C(Cl)CCCCl.c1ccccc1
InChIInChI=1S/C10H11ClO.C6H6.C4H6Cl2O.2C2H6/c11-8-4-7-10(12)9-5-2-1-3-6-9;1-2-4-6-5-3-1;5-3-1-2-4(6)7;2*1-2/h1-3,5-6H,4,7-8H2;1-6H;1-3H2;2*1-2H3
InChIKeyMXHFTXIVBPUKAS-UHFFFAOYSA-N
XLogP8.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-phenylbutanoyl chloride
CID 10932389
ethane;1-phenylpentan-1-one
CID 143728184
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylheptane-1,6-dione
CID 11333176
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
5-oxo-5-phenylpentanamide
CID 3787245
4-chloro-1-(3-methylsulfanylphenyl)butan-1-one
CID 146007610
1-phenylbutan-1-one
CID 10315
1,8-diphenyloctane-1,4,8-trione
CID 140639847

Frequently Asked Questions

What is the IUPAC name of benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane?
The IUPAC name of benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane (CID 159698256) is benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane.
What is the SMILES notation for benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane?
The canonical SMILES for benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane is CC.CC.O=C(CCCCl)c1ccccc1.O=C(Cl)CCCCl.c1ccccc1.
What is the InChIKey of benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane?
The InChIKey is MXHFTXIVBPUKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO.C6H6.C4H6Cl2O.2C2H6/c11-8-4-7-10(12)9-5-2-1-3-6-9;1-2-4-6-5-3-1;5-3-1-2-4(6)7;2*1-2/h1-3,5-6H,4,7-8H2;1-6H;1-3H2;2*1-2H3.
What are the key properties of benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane?
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane has a molecular weight of 461.90 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane is sourced from PubChem (CID 159698256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).