(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one

C25H22O3 — CID 134946999

IUPAC(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one
SMILESCOc1cccc2c1OC(=O)[C@@]2(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22O3/c1-27-22-16-8-15-21-23(22)28-24(26)25(21,18-20-12-6-3-7-13-20)17-9-14-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3/b14-9+/t25-/m0/s1
InChIKeyLPBJEWUCRDZROJ-SXAZAVRTSA-N
MW370.45 g/mol
LogP5.20
Rot. Bonds6

About (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one

(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one (PubChem CID 134946999) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one
PubChem CID134946999
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one
SMILESCOc1cccc2c1OC(=O)[C@@]2(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22O3/c1-27-22-16-8-15-21-23(22)28-24(26)25(21,18-20-12-6-3-7-13-20)17-9-14-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3/b14-9+/t25-/m0/s1
InChIKeyLPBJEWUCRDZROJ-SXAZAVRTSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-benzyl-3-methyl-1-[(E)-3-phenylprop-2-enyl]naphthalen-2-one
CID 134957573
tert-butyl (E)-4-[(3S)-3-benzyl-2-oxo-1-benzofuran-3-yl]but-2-enoate
CID 122212789
(E)-N-benzyl-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine
CID 122225733
4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one
CID 24761040
(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione
CID 100924541
1,8,10-trihydroxy-10-[(E)-3-phenylprop-2-enyl]anthracen-9-one
CID 10498597
4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one
CID 102109455
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114
(E)-1-(2-methoxyphenyl)-6-phenylhex-5-en-1-one
CID 162420049
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one?
The IUPAC name of (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one (CID 134946999) is (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one.
What is the SMILES notation for (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one?
The canonical SMILES for (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one is COc1cccc2c1OC(=O)[C@@]2(C/C=C/c1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one?
The InChIKey is LPBJEWUCRDZROJ-SXAZAVRTSA-N. The full InChI is InChI=1S/C25H22O3/c1-27-22-16-8-15-21-23(22)28-24(26)25(21,18-20-12-6-3-7-13-20)17-9-14-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3/b14-9+/t25-/m0/s1.
What are the key properties of (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one?
(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one has a molecular weight of 370.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one is sourced from PubChem (CID 134946999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).