(4-phenylphenyl) (2S)-2-methylbutanoate

C17H18O2 — CID 18638110

IUPAC(4-phenylphenyl) (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O2/c1-3-13(2)17(18)19-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyCLZAXUCAKJZVNT-ZDUSSCGKSA-N
MW254.33 g/mol
LogP4.31
Rot. Bonds4

About (4-phenylphenyl) (2S)-2-methylbutanoate

(4-phenylphenyl) (2S)-2-methylbutanoate (PubChem CID 18638110) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4-phenylphenyl) (2S)-2-methylbutanoate.

Molecular Properties

Compound Name(4-phenylphenyl) (2S)-2-methylbutanoate
PubChem CID18638110
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(4-phenylphenyl) (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O2/c1-3-13(2)17(18)19-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyCLZAXUCAKJZVNT-ZDUSSCGKSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
1,1'-biphenyl;phosphono 2-methylbutanoate
CID 174600883
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) (2S)-2-methylbutanoate?
The IUPAC name of (4-phenylphenyl) (2S)-2-methylbutanoate (CID 18638110) is (4-phenylphenyl) (2S)-2-methylbutanoate.
What is the SMILES notation for (4-phenylphenyl) (2S)-2-methylbutanoate?
The canonical SMILES for (4-phenylphenyl) (2S)-2-methylbutanoate is CC[C@H](C)C(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) (2S)-2-methylbutanoate?
The InChIKey is CLZAXUCAKJZVNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18O2/c1-3-13(2)17(18)19-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of (4-phenylphenyl) (2S)-2-methylbutanoate?
(4-phenylphenyl) (2S)-2-methylbutanoate has a molecular weight of 254.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) (2S)-2-methylbutanoate is sourced from PubChem (CID 18638110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).