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

C20H18ClNO3 — CID 42580672

IUPAC3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCCCN1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2C1
InChIInChI=1S/C20H18ClNO3/c1-2-9-22-10-16-18(25-12-22)8-7-15-19(23)17(11-24-20(15)16)13-3-5-14(21)6-4-13/h3-8,11H,2,9-10,12H2,1H3
InChIKeyVHVKXSLRFVALBA-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.68
Rot. Bonds3

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

3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 42580672) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID42580672
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCCCN1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2C1
InChIInChI=1S/C20H18ClNO3/c1-2-9-22-10-16-18(25-12-22)8-7-15-19(23)17(11-24-20(15)16)13-3-5-14(21)6-4-13/h3-8,11H,2,9-10,12H2,1H3
InChIKeyVHVKXSLRFVALBA-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 42580672) is 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is CCCN1COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2C1.
What is the InChIKey of 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is VHVKXSLRFVALBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-2-9-22-10-16-18(25-12-22)8-7-15-19(23)17(11-24-20(15)16)13-3-5-14(21)6-4-13/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 355.82 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 42580672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).