9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C28H19Cl2NO6 — CID 95399877

IUPAC9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1cccc2cc(-c3cc(=O)oc4c5c(ccc34)OCN(Cc3ccc(Cl)cc3Cl)C5)c(=O)oc12
InChIInChI=1S/C28H19Cl2NO6/c1-34-24-4-2-3-15-9-20(28(33)37-26(15)24)19-11-25(32)36-27-18(19)7-8-23-21(27)13-31(14-35-23)12-16-5-6-17(29)10-22(16)30/h2-11H,12-14H2,1H3
InChIKeyUUAUQPCAFQZRHC-UHFFFAOYSA-N
MW536.37 g/mol
LogP6.23
Rot. Bonds4

About 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 95399877) has the molecular formula C28H19Cl2NO6 and a molecular weight of 536.37 g/mol. Its IUPAC name is 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID95399877
Molecular FormulaC28H19Cl2NO6
Molecular Weight536.37 g/mol
Exact Mass535.06
IUPAC Name9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1cccc2cc(-c3cc(=O)oc4c5c(ccc34)OCN(Cc3ccc(Cl)cc3Cl)C5)c(=O)oc12
InChIInChI=1S/C28H19Cl2NO6/c1-34-24-4-2-3-15-9-20(28(33)37-26(15)24)19-11-25(32)36-27-18(19)7-8-23-21(27)13-31(14-35-23)12-16-5-6-17(29)10-22(16)30/h2-11H,12-14H2,1H3
InChIKeyUUAUQPCAFQZRHC-UHFFFAOYSA-N
XLogP6.23
TPSA82.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.37
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 95399876
4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 95399845
9-[(2,4-dichlorophenyl)methyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397214
3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915625
9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915639
4-[2-(2,4-dichlorophenyl)ethyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 4527588
3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 29126715
methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397350
9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915640
3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 5112869
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222
9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 22426269

Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 95399877) is 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1cccc2cc(-c3cc(=O)oc4c5c(ccc34)OCN(Cc3ccc(Cl)cc3Cl)C5)c(=O)oc12.
What is the InChIKey of 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is UUAUQPCAFQZRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2NO6/c1-34-24-4-2-3-15-9-20(28(33)37-26(15)24)19-11-25(32)36-27-18(19)7-8-23-21(27)13-31(14-35-23)12-16-5-6-17(29)10-22(16)30/h2-11H,12-14H2,1H3.
What are the key properties of 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 536.37 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-dichlorophenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 95399877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).