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

C29H28Cl2N2O3 — CID 95025647

IUPAC(7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccc(Cl)c(Cl)c3)C4)C2=O)cc1
InChIInChI=1S/C29H28Cl2N2O3/c1-4-33(5-2)22-9-6-19(7-10-22)13-26-27(34)23-14-21-16-32(15-20-8-11-24(30)25(31)12-20)17-35-28(21)18(3)29(23)36-26/h6-14H,4-5,15-17H2,1-3H3/b26-13-
InChIKeyAIRMCDHVXAYURE-ZMFRSBBQSA-N
MW523.46 g/mol
LogP7.12
Rot. Bonds6

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

(7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 95025647) has the molecular formula C29H28Cl2N2O3 and a molecular weight of 523.46 g/mol. Its IUPAC name is (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name(7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID95025647
Molecular FormulaC29H28Cl2N2O3
Molecular Weight523.46 g/mol
Exact Mass522.15
IUPAC Name(7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccc(Cl)c(Cl)c3)C4)C2=O)cc1
InChIInChI=1S/C29H28Cl2N2O3/c1-4-33(5-2)22-9-6-19(7-10-22)13-26-27(34)23-14-21-16-32(15-20-8-11-24(30)25(31)12-20)17-35-28(21)18(3)29(23)36-26/h6-14H,4-5,15-17H2,1-3H3/b26-13-
InChIKeyAIRMCDHVXAYURE-ZMFRSBBQSA-N
XLogP7.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39733942
(7Z)-7-benzylidene-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734942
(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-[(4-methoxyphenyl)methylidene]-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734914
(2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95026612
(7Z)-7-benzylidene-9-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276022
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95026648
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 95399300
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399831
(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

Frequently Asked Questions

What is the IUPAC name of (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of (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) is (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is CCN(CC)c1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccc(Cl)c(Cl)c3)C4)C2=O)cc1.
What is the InChIKey of (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is AIRMCDHVXAYURE-ZMFRSBBQSA-N. The full InChI is InChI=1S/C29H28Cl2N2O3/c1-4-33(5-2)22-9-6-19(7-10-22)13-26-27(34)23-14-21-16-32(15-20-8-11-24(30)25(31)12-20)17-35-28(21)18(3)29(23)36-26/h6-14H,4-5,15-17H2,1-3H3/b26-13-.
What are the key properties of (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
(7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 523.46 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 95025647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).