6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C22H22ClNO4 — CID 2020575

IUPAC6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(OC)cc1)C3
InChIInChI=1S/C22H22ClNO4/c1-3-4-15-9-20(25)28-21-17(15)10-19(23)22-18(21)12-24(13-27-22)11-14-5-7-16(26-2)8-6-14/h5-10H,3-4,11-13H2,1-2H3
InChIKeyOIJPRIUNLNWEAM-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.76
Rot. Bonds5

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

6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 2020575) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID2020575
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(OC)cc1)C3
InChIInChI=1S/C22H22ClNO4/c1-3-4-15-9-20(25)28-21-17(15)10-19(23)22-18(21)12-24(13-27-22)11-14-5-7-16(26-2)8-6-14/h5-10H,3-4,11-13H2,1-2H3
InChIKeyOIJPRIUNLNWEAM-UHFFFAOYSA-N
XLogP4.76
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 2020575) is 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1ccc(OC)cc1)C3.
What is the InChIKey of 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is OIJPRIUNLNWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-4-15-9-20(25)28-21-17(15)10-19(23)22-18(21)12-24(13-27-22)11-14-5-7-16(26-2)8-6-14/h5-10H,3-4,11-13H2,1-2H3.
What are the key properties of 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 399.87 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(4-methoxyphenyl)methyl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 2020575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).