(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C27H25NO4 — CID 110276178

IUPAC(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCOc1cccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C(C)c2ccccc2)C4)c1
InChIInChI=1S/C27H25NO4/c1-17-12-23-22(15-28(16-31-23)18(2)20-9-5-4-6-10-20)27-25(17)26(29)24(32-27)14-19-8-7-11-21(13-19)30-3/h4-14,18H,15-16H2,1-3H3/b24-14-
InChIKeyXTNKOWXBMVTCEP-OYKKKHCWSA-N
MW427.50 g/mol
LogP5.53
Rot. Bonds4

About (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276178) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID110276178
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCOc1cccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C(C)c2ccccc2)C4)c1
InChIInChI=1S/C27H25NO4/c1-17-12-23-22(15-28(16-31-23)18(2)20-9-5-4-6-10-20)27-25(17)26(29)24(32-27)14-19-8-7-11-21(13-19)30-3/h4-14,18H,15-16H2,1-3H3/b24-14-
InChIKeyXTNKOWXBMVTCEP-OYKKKHCWSA-N
XLogP5.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276158
(2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276229
(2Z)-4-methyl-8-(1-phenylethyl)-2-(pyridin-2-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276265
(2Z)-8-(1-phenylethyl)-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276357
(2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399723
(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276195
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275301
(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276390
(2Z)-4,6-dihydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 46838130
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-8-(1,1-dioxothiolan-3-yl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276245
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276233

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276178) is (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is COc1cccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C(C)c2ccccc2)C4)c1.
What is the InChIKey of (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is XTNKOWXBMVTCEP-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-12-23-22(15-28(16-31-23)18(2)20-9-5-4-6-10-20)27-25(17)26(29)24(32-27)14-19-8-7-11-21(13-19)30-3/h4-14,18H,15-16H2,1-3H3/b24-14-.
What are the key properties of (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 427.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).