(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C23H22BrNO5 — CID 110276341

IUPAC(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(CC2CCCO2)CO3)C1=O
InChIInChI=1S/C23H22BrNO5/c1-27-19-6-4-15(24)9-14(19)10-21-22(26)17-5-7-20-18(23(17)30-21)12-25(13-29-20)11-16-3-2-8-28-16/h4-7,9-10,16H,2-3,8,11-13H2,1H3/b21-10-
InChIKeyAFKXLDQHNJBHNO-FBHDLOMBSA-N
MW472.34 g/mol
LogP4.40
Rot. Bonds4

About (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276341) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID110276341
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(CC2CCCO2)CO3)C1=O
InChIInChI=1S/C23H22BrNO5/c1-27-19-6-4-15(24)9-14(19)10-21-22(26)17-5-7-20-18(23(17)30-21)12-25(13-29-20)11-16-3-2-8-28-16/h4-7,9-10,16H,2-3,8,11-13H2,1H3/b21-10-
InChIKeyAFKXLDQHNJBHNO-FBHDLOMBSA-N
XLogP4.40
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399785
(2Z)-2-[(2-chlorophenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276290
(2Z)-4-methyl-8-(oxolan-2-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276186
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276401
(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399825
(2Z)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one;1,4-dioxane
CID 71779848
(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276195
(7Z)-7-benzylidene-9-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276022
(7Z)-9-methyl-7-[(5-methylfuran-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276074
(2Z)-8-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282498
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276341) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(CC2CCCO2)CO3)C1=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is AFKXLDQHNJBHNO-FBHDLOMBSA-N. The full InChI is InChI=1S/C23H22BrNO5/c1-27-19-6-4-15(24)9-14(19)10-21-22(26)17-5-7-20-18(23(17)30-21)12-25(13-29-20)11-16-3-2-8-28-16/h4-7,9-10,16H,2-3,8,11-13H2,1H3/b21-10-.
What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 472.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).