4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C28H19Cl2NO5 — CID 95399845

IUPAC4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESO=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc3c(c2o1)CN(CCc1ccccc1Cl)CO3
InChIInChI=1S/C28H19Cl2NO5/c29-18-5-7-24-17(11-18)12-21(28(33)35-24)20-13-26(32)36-27-19(20)6-8-25-22(27)14-31(15-34-25)10-9-16-3-1-2-4-23(16)30/h1-8,11-13H,9-10,14-15H2
InChIKeyWCHGICDTUAVZDP-UHFFFAOYSA-N
MW520.37 g/mol
LogP6.27
Rot. Bonds4

About 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 95399845) has the molecular formula C28H19Cl2NO5 and a molecular weight of 520.37 g/mol. Its IUPAC name is 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID95399845
Molecular FormulaC28H19Cl2NO5
Molecular Weight520.37 g/mol
Exact Mass519.06
IUPAC Name4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESO=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc3c(c2o1)CN(CCc1ccccc1Cl)CO3
InChIInChI=1S/C28H19Cl2NO5/c29-18-5-7-24-17(11-18)12-21(28(33)35-24)20-13-26(32)36-27-19(20)6-8-25-22(27)14-31(15-34-25)10-9-16-3-1-2-4-23(16)30/h1-8,11-13H,9-10,14-15H2
InChIKeyWCHGICDTUAVZDP-UHFFFAOYSA-N
XLogP6.27
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.37
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222
9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915639
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
9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915640
3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397184
4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
CID 44666457
2-(6-chloro-2-oxochromen-3-yl)benzoic acid
CID 23968320
4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 161102292
3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2016090
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2017103

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 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) is 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is O=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc3c(c2o1)CN(CCc1ccccc1Cl)CO3.
What is the InChIKey of 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is WCHGICDTUAVZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2NO5/c29-18-5-7-24-17(11-18)12-21(28(33)35-24)20-13-26(32)36-27-19(20)6-8-25-22(27)14-31(15-34-25)10-9-16-3-1-2-4-23(16)30/h1-8,11-13H,9-10,14-15H2.
What are the key properties of 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 520.37 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-oxochromen-3-yl)-9-[2-(2-chlorophenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 95399845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).