(7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

C26H20BrCl2NO3 — CID 95399603

IUPAC(7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCc1c2c(cc3c1O/C(=C\c1ccc(Br)cc1)C3=O)CN(CCc1ccc(Cl)cc1Cl)CO2
InChIInChI=1S/C26H20BrCl2NO3/c1-15-25-18(13-30(14-32-25)9-8-17-4-7-20(28)12-22(17)29)11-21-24(31)23(33-26(15)21)10-16-2-5-19(27)6-3-16/h2-7,10-12H,8-9,13-14H2,1H3/b23-10-
InChIKeyLVDZQEDLDKWONB-RMORIDSASA-N
MW545.26 g/mol
LogP7.08
Rot. Bonds4

About (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

(7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 95399603) has the molecular formula C26H20BrCl2NO3 and a molecular weight of 545.26 g/mol. Its IUPAC name is (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name(7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID95399603
Molecular FormulaC26H20BrCl2NO3
Molecular Weight545.26 g/mol
Exact Mass543.00
IUPAC Name(7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCc1c2c(cc3c1O/C(=C\c1ccc(Br)cc1)C3=O)CN(CCc1ccc(Cl)cc1Cl)CO2
InChIInChI=1S/C26H20BrCl2NO3/c1-15-25-18(13-30(14-32-25)9-8-17-4-7-20(28)12-22(17)29)11-21-24(31)23(33-26(15)21)10-16-2-5-19(27)6-3-16/h2-7,10-12H,8-9,13-14H2,1H3/b23-10-
InChIKeyLVDZQEDLDKWONB-RMORIDSASA-N
XLogP7.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.26
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-3-[2-(2,4-dichlorophenyl)ethyl]-7-[(2,3-dimethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399608
(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399628
(7Z)-7-benzylidene-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734942
(7Z)-3-[(2-chlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95025638
(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734914
(7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95025647
(2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399773
(7Z)-7-benzylidene-9-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276022
(7Z)-7-[(3-fluorophenyl)methylidene]-9-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734931
(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39733942
(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399640
(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

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 95399603) is (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is Cc1c2c(cc3c1O/C(=C\c1ccc(Br)cc1)C3=O)CN(CCc1ccc(Cl)cc1Cl)CO2.
What is the InChIKey of (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is LVDZQEDLDKWONB-RMORIDSASA-N. The full InChI is InChI=1S/C26H20BrCl2NO3/c1-15-25-18(13-30(14-32-25)9-8-17-4-7-20(28)12-22(17)29)11-21-24(31)23(33-26(15)21)10-16-2-5-19(27)6-3-16/h2-7,10-12H,8-9,13-14H2,1H3/b23-10-.
What are the key properties of (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
(7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 545.26 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 95399603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).