benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate

C26H28O2 — CID 166440077

IUPACbenzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28O2/c1-19(2)18-21-14-16-22(17-15-21)20(3)26(27)28-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,19-20,25H,18H2,1-3H3/t20-/m1/s1
InChIKeyNGSAUPCTACTJDF-HXUWFJFHSA-N
MW372.51 g/mol
LogP6.32
Rot. Bonds7

About benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate

benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 166440077) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID166440077
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Namebenzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28O2/c1-19(2)18-21-14-16-22(17-15-21)20(3)26(27)28-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,19-20,25H,18H2,1-3H3/t20-/m1/s1
InChIKeyNGSAUPCTACTJDF-HXUWFJFHSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563144
(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563136
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141462539
1-acetyloxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90141636
Ibuprofen (sodium)
CID 45052535
CID 175760114
CID 175760114
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
2-(N-methylanilino)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 71558422
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 166440077) is benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc([C@@H](C)C(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is NGSAUPCTACTJDF-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28O2/c1-19(2)18-21-14-16-22(17-15-21)20(3)26(27)28-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,19-20,25H,18H2,1-3H3/t20-/m1/s1.
What are the key properties of benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 372.51 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 166440077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).