[(1R)-1-(4-chlorophenyl)ethyl] butanoate

C12H15ClO2 — CID 100924469

IUPAC[(1R)-1-(4-chlorophenyl)ethyl] butanoate
SMILESCCCC(=O)O[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-3-4-12(14)15-9(2)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyUSGKXEPJSSHONT-SECBINFHSA-N
MW226.70 g/mol
LogP3.74
Rot. Bonds4

About [(1R)-1-(4-chlorophenyl)ethyl] butanoate

[(1R)-1-(4-chlorophenyl)ethyl] butanoate (PubChem CID 100924469) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)ethyl] butanoate.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)ethyl] butanoate
PubChem CID100924469
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name[(1R)-1-(4-chlorophenyl)ethyl] butanoate
SMILESCCCC(=O)O[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-3-4-12(14)15-9(2)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyUSGKXEPJSSHONT-SECBINFHSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methane;1-phenylethyl butanoate
CID 175131064
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028
1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
CID 75981430
[(1R)-1-(4-fluorophenyl)ethyl] hexanoate
CID 132573494
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate
CID 46909844
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895
[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid
CID 91514585
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl] butanoate?
The IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl] butanoate (CID 100924469) is [(1R)-1-(4-chlorophenyl)ethyl] butanoate.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)ethyl] butanoate?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)ethyl] butanoate is CCCC(=O)O[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)ethyl] butanoate?
The InChIKey is USGKXEPJSSHONT-SECBINFHSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-4-12(14)15-9(2)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3/t9-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)ethyl] butanoate?
[(1R)-1-(4-chlorophenyl)ethyl] butanoate has a molecular weight of 226.70 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)ethyl] butanoate is sourced from PubChem (CID 100924469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).