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

C20H18ClNO3 — CID 2044222

IUPAC9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)OCN(CCc1ccc(Cl)cc1)C3
InChIInChI=1S/C20H18ClNO3/c1-13-10-19(23)25-20-16(13)6-7-18-17(20)11-22(12-24-18)9-8-14-2-4-15(21)5-3-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyWXARDNIPUMSEBT-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.15
Rot. Bonds3

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

9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 2044222) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID2044222
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)OCN(CCc1ccc(Cl)cc1)C3
InChIInChI=1S/C20H18ClNO3/c1-13-10-19(23)25-20-16(13)6-7-18-17(20)11-22(12-24-18)9-8-14-2-4-15(21)5-3-14/h2-7,10H,8-9,11-12H2,1H3
InChIKeyWXARDNIPUMSEBT-UHFFFAOYSA-N
XLogP4.15
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.15
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-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 2044222) is 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1cc(=O)oc2c3c(ccc12)OCN(CCc1ccc(Cl)cc1)C3.
What is the InChIKey of 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is WXARDNIPUMSEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-13-10-19(23)25-20-16(13)6-7-18-17(20)11-22(12-24-18)9-8-14-2-4-15(21)5-3-14/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 355.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 2044222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).