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

C20H18ClNO3 — CID 2017103

IUPAC9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(C)c(Cl)c1)C3
InChIInChI=1S/C20H18ClNO3/c1-3-13-8-19(23)25-20-15(13)6-7-18-16(20)10-22(11-24-18)14-5-4-12(2)17(21)9-14/h4-9H,3,10-11H2,1-2H3
InChIKeyJYVDXUNPRMPLQP-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.67
Rot. Bonds2

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

9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 2017103) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID2017103
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(C)c(Cl)c1)C3
InChIInChI=1S/C20H18ClNO3/c1-3-13-8-19(23)25-20-15(13)6-7-18-16(20)10-22(11-24-18)14-5-4-12(2)17(21)9-14/h4-9H,3,10-11H2,1-2H3
InChIKeyJYVDXUNPRMPLQP-UHFFFAOYSA-N
XLogP4.67
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 2017103) is 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(C)c(Cl)c1)C3.
What is the InChIKey of 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is JYVDXUNPRMPLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-3-13-8-19(23)25-20-15(13)6-7-18-16(20)10-22(11-24-18)14-5-4-12(2)17(21)9-14/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 355.82 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 2017103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).