6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

C24H19NO4 — CID 7638145

IUPAC6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3cccc(OCc4ccccc4)c3)cc2N1
InChIInChI=1S/C24H19NO4/c26-22(19-10-12-23-21(14-19)25-24(27)16-29-23)11-9-17-7-4-8-20(13-17)28-15-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,25,27)/b11-9+
InChIKeySFKXSJOMNPCWFP-PKNBQFBNSA-N
MW385.42 g/mol
LogP4.49
Rot. Bonds6

About 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7638145) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID7638145
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3cccc(OCc4ccccc4)c3)cc2N1
InChIInChI=1S/C24H19NO4/c26-22(19-10-12-23-21(14-19)25-24(27)16-29-23)11-9-17-7-4-8-20(13-17)28-15-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,25,27)/b11-9+
InChIKeySFKXSJOMNPCWFP-PKNBQFBNSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 23826669
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104
2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid
CID 91652400
6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638176
4-hydroxy-3-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 54348425
6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 8538546
(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 6153182
6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638146
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
CID 7947642
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 7638145) is 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)/C=C/c3cccc(OCc4ccccc4)c3)cc2N1.
What is the InChIKey of 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SFKXSJOMNPCWFP-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H19NO4/c26-22(19-10-12-23-21(14-19)25-24(27)16-29-23)11-9-17-7-4-8-20(13-17)28-15-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,25,27)/b11-9+.
What are the key properties of 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 385.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7638145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).