(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one

C22H18O2 — CID 162398251

IUPAC(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one
SMILESCc1ccccc1C[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C22H18O2/c1-16-9-5-6-10-17(16)15-22(18-11-3-2-4-12-18)19-13-7-8-14-20(19)24-21(22)23/h2-14H,15H2,1H3/t22-/m0/s1
InChIKeyNIJJRFLXWKFAMP-QFIPXVFZSA-N
MW314.38 g/mol
LogP4.44
Rot. Bonds3

About (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one

(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one (PubChem CID 162398251) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one
PubChem CID162398251
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one
SMILESCc1ccccc1C[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C22H18O2/c1-16-9-5-6-10-17(16)15-22(18-11-3-2-4-12-18)19-13-7-8-14-20(19)24-21(22)23/h2-14H,15H2,1H3/t22-/m0/s1
InChIKeyNIJJRFLXWKFAMP-QFIPXVFZSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.44
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

3-nonyl-3-phenyl-1-benzofuran-2-one
CID 23503882
(3S)-3-[2-(diethylamino)ethyl]-3-phenyl-1-benzofuran-2-one
CID 66584151
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
2-[(2-oxo-3-phenyl-1-benzofuran-3-yl)methyl]isoindole-1,3-dione
CID 517851
1-methyl-2-[[(1R)-2-methyl-1,3-diphenylcycloprop-2-en-1-yl]methyl]benzene
CID 9498806
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
3-(2-morpholin-4-ylethyl)-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 138400584
3-[2-hydroxyethyl(methyl)amino]-3-phenyl-1-benzofuran-2-one
CID 13001542
3-(3-morpholin-4-ylpropyl)-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 138400585
(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-(4-chlorophenyl)-1-benzofuran-2-one
CID 57386755
2-(5-fluoro-2-oxo-3-phenyl-1-benzofuran-3-yl)acetic acid
CID 14303494
3-fluoro-3-(naphthalen-1-ylmethyl)-1-benzofuran-2-one
CID 102110876

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one?
The IUPAC name of (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one (CID 162398251) is (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one is Cc1ccccc1C[C@@]1(c2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one?
The InChIKey is NIJJRFLXWKFAMP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18O2/c1-16-9-5-6-10-17(16)15-22(18-11-3-2-4-12-18)19-13-7-8-14-20(19)24-21(22)23/h2-14H,15H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one?
(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one has a molecular weight of 314.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one is sourced from PubChem (CID 162398251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).