(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

C28H25Cl2NO5 — CID 95399608

IUPAC(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
SMILESCOc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCc3ccc(Cl)cc3Cl)C4)C2=O)c1OC
InChIInChI=1S/C28H25Cl2NO5/c1-16-26-19(14-31(15-35-26)10-9-17-7-8-20(29)13-22(17)30)11-21-25(32)24(36-27(16)21)12-18-5-4-6-23(33-2)28(18)34-3/h4-8,11-13H,9-10,14-15H2,1-3H3/b24-12-
InChIKeyLVADPEBHQOCHQL-MSXFZWOLSA-N
MW526.42 g/mol
LogP6.33
Rot. Bonds6

About (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

(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 (PubChem CID 95399608) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95399608
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Name(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
SMILESCOc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCc3ccc(Cl)cc3Cl)C4)C2=O)c1OC
InChIInChI=1S/C28H25Cl2NO5/c1-16-26-19(14-31(15-35-26)10-9-17-7-8-20(29)13-22(17)30)11-21-25(32)24(36-27(16)21)12-18-5-4-6-23(33-2)28(18)34-3/h4-8,11-13H,9-10,14-15H2,1-3H3/b24-12-
InChIKeyLVADPEBHQOCHQL-MSXFZWOLSA-N
XLogP6.33
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 56.33
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

(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
(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-[(4-methoxyphenyl)methylidene]-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734914
(7Z)-7-benzylidene-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734942
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494107
(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
6-[(2,4-dichlorophenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3881463
(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
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723584
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723583
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094142

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCc3ccc(Cl)cc3Cl)C4)C2=O)c1OC.
What is the InChIKey of (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?
The InChIKey is LVADPEBHQOCHQL-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-16-26-19(14-31(15-35-26)10-9-17-7-8-20(29)13-22(17)30)11-21-25(32)24(36-27(16)21)12-18-5-4-6-23(33-2)28(18)34-3/h4-8,11-13H,9-10,14-15H2,1-3H3/b24-12-.
What are the key properties of (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?
(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 has a molecular weight of 526.42 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95399608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).