2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one

C25H21NO3 — CID 19801726

IUPAC2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one
SMILESCC1C(=O)N(Cc2ccccc2)Oc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C25H21NO3/c1-18-22-14-13-21(23(27)15-12-19-8-4-2-5-9-19)16-24(22)29-26(25(18)28)17-20-10-6-3-7-11-20/h2-16,18H,17H2,1H3/b15-12+
InChIKeyWSUBNCBCHFUTRY-NTCAYCPXSA-N
MW383.45 g/mol
LogP5.02
Rot. Bonds5

About 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one

2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one (PubChem CID 19801726) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one
PubChem CID19801726
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one
SMILESCC1C(=O)N(Cc2ccccc2)Oc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C25H21NO3/c1-18-22-14-13-21(23(27)15-12-19-8-4-2-5-9-19)16-24(22)29-26(25(18)28)17-20-10-6-3-7-11-20/h2-16,18H,17H2,1H3/b15-12+
InChIKeyWSUBNCBCHFUTRY-NTCAYCPXSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one
CID 54472714
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 21180826
4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
CID 6449466
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24745064
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
1-[4-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 123882719
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one?
The IUPAC name of 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one (CID 19801726) is 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one.
What is the SMILES notation for 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one?
The canonical SMILES for 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one is CC1C(=O)N(Cc2ccccc2)Oc2cc(C(=O)/C=C/c3ccccc3)ccc21.
What is the InChIKey of 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one?
The InChIKey is WSUBNCBCHFUTRY-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H21NO3/c1-18-22-14-13-21(23(27)15-12-19-8-4-2-5-9-19)16-24(22)29-26(25(18)28)17-20-10-6-3-7-11-20/h2-16,18H,17H2,1H3/b15-12+.
What are the key properties of 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one?
2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one has a molecular weight of 383.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one is sourced from PubChem (CID 19801726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).