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

C20H17ClFNO3 — CID 3698219

IUPAC6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1ccc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1F
InChIInChI=1S/C20H17ClFNO3/c1-10-4-5-13(6-17(10)22)23-8-15-18-14(7-16(21)19(15)25-9-23)11(2)12(3)20(24)26-18/h4-7H,8-9H2,1-3H3
InChIKeyYMEMPSNALZEASQ-UHFFFAOYSA-N
MW373.81 g/mol
LogP4.87
Rot. Bonds1

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

6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3698219) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3698219
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Name6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1ccc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1F
InChIInChI=1S/C20H17ClFNO3/c1-10-4-5-13(6-17(10)22)23-8-15-18-14(7-16(21)19(15)25-9-23)11(2)12(3)20(24)26-18/h4-7H,8-9H2,1-3H3
InChIKeyYMEMPSNALZEASQ-UHFFFAOYSA-N
XLogP4.87
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.87
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-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4261109
6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3825481
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
3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750
6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
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
6-chloro-9-(4-ethoxyphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3721926
9-(4-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3719093
9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3815546
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2017103
4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3775655
6-(3-chloro-4-methoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3697102

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3698219) is 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1ccc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1F.
What is the InChIKey of 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is YMEMPSNALZEASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-10-4-5-13(6-17(10)22)23-8-15-18-14(7-16(21)19(15)25-9-23)11(2)12(3)20(24)26-18/h4-7H,8-9H2,1-3H3.
What are the key properties of 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 373.81 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3698219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).