benzhydryl (2R)-2-(3-chlorophenyl)butanoate

C23H21ClO2 — CID 25198719

IUPACbenzhydryl (2R)-2-(3-chlorophenyl)butanoate
SMILESCC[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C23H21ClO2/c1-2-21(19-14-9-15-20(24)16-19)23(25)26-22(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-16,21-22H,2H2,1H3/t21-/m1/s1
InChIKeyWPSMQIDOAFTKCF-OAQYLSRUSA-N
MW364.87 g/mol
LogP6.17
Rot. Bonds6

About benzhydryl (2R)-2-(3-chlorophenyl)butanoate

benzhydryl (2R)-2-(3-chlorophenyl)butanoate (PubChem CID 25198719) has the molecular formula C23H21ClO2 and a molecular weight of 364.87 g/mol. Its IUPAC name is benzhydryl (2R)-2-(3-chlorophenyl)butanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-(3-chlorophenyl)butanoate
PubChem CID25198719
Molecular FormulaC23H21ClO2
Molecular Weight364.87 g/mol
Exact Mass364.12
IUPAC Namebenzhydryl (2R)-2-(3-chlorophenyl)butanoate
SMILESCC[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C23H21ClO2/c1-2-21(19-14-9-15-20(24)16-19)23(25)26-22(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-16,21-22H,2H2,1H3/t21-/m1/s1
InChIKeyWPSMQIDOAFTKCF-OAQYLSRUSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.87
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811648
benzhydryl (2R)-2-chloropropanoate
CID 14524946
(2R)-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2-phenylbutanamide
CID 100696177
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7810987
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
amino 2-phenylbutanoate
CID 21430295
benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride
CID 141436157
carbonochloridoyl 2-phenylbutanoate
CID 88710388
(2R)-2-(3-chlorophenyl)butanedioyl dichloride
CID 98129440
benzhydryl 2,2-dichloroacetate
CID 102144827

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-(3-chlorophenyl)butanoate?
The IUPAC name of benzhydryl (2R)-2-(3-chlorophenyl)butanoate (CID 25198719) is benzhydryl (2R)-2-(3-chlorophenyl)butanoate.
What is the SMILES notation for benzhydryl (2R)-2-(3-chlorophenyl)butanoate?
The canonical SMILES for benzhydryl (2R)-2-(3-chlorophenyl)butanoate is CC[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of benzhydryl (2R)-2-(3-chlorophenyl)butanoate?
The InChIKey is WPSMQIDOAFTKCF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21ClO2/c1-2-21(19-14-9-15-20(24)16-19)23(25)26-22(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-16,21-22H,2H2,1H3/t21-/m1/s1.
What are the key properties of benzhydryl (2R)-2-(3-chlorophenyl)butanoate?
benzhydryl (2R)-2-(3-chlorophenyl)butanoate has a molecular weight of 364.87 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-(3-chlorophenyl)butanoate is sourced from PubChem (CID 25198719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).