6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C20H18ClNO3 — CID 4261109

IUPAC6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cccc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)c1
InChIInChI=1S/C20H18ClNO3/c1-11-5-4-6-14(7-11)22-9-16-18-15(8-17(21)19(16)24-10-22)12(2)13(3)20(23)25-18/h4-8H,9-10H2,1-3H3
InChIKeyBKHLKCQRLKNECW-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.73
Rot. Bonds1

About 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 4261109) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID4261109
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cccc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)c1
InChIInChI=1S/C20H18ClNO3/c1-11-5-4-6-14(7-11)22-9-16-18-15(8-17(21)19(16)24-10-22)12(2)13(3)20(23)25-18/h4-8H,9-10H2,1-3H3
InChIKeyBKHLKCQRLKNECW-UHFFFAOYSA-N
XLogP4.73
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3698219
6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3825481
3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3418220
6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4902392
6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
8-chloro-4-(2,3-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 3846808
3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3282031
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
8-chloro-4-(3-chloro-4-fluorophenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 4527303
6-chloro-3,4-dimethyl-9-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 7735553
9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3727217
6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3736026

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 4261109) is 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1cccc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)c1.
What is the InChIKey of 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is BKHLKCQRLKNECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-11-5-4-6-14(7-11)22-9-16-18-15(8-17(21)19(16)24-10-22)12(2)13(3)20(23)25-18/h4-8H,9-10H2,1-3H3.
What are the key properties of 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 355.82 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 4261109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).