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

C22H23NO4 — CID 20915625

IUPAC3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccccc1OC)CO3
InChIInChI=1S/C22H23NO4/c1-4-16-14(2)17-9-10-20-18(21(17)27-22(16)24)12-23(13-26-20)11-15-7-5-6-8-19(15)25-3/h5-10H,4,11-13H2,1-3H3
InChIKeyKUCYOSSRCNMTPN-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.02
Rot. Bonds4

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

3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 20915625) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID20915625
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccccc1OC)CO3
InChIInChI=1S/C22H23NO4/c1-4-16-14(2)17-9-10-20-18(21(17)27-22(16)24)12-23(13-26-20)11-15-7-5-6-8-19(15)25-3/h5-10H,4,11-13H2,1-3H3
InChIKeyKUCYOSSRCNMTPN-UHFFFAOYSA-N
XLogP4.02
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.02
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 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 20915625) is 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccccc1OC)CO3.
What is the InChIKey of 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is KUCYOSSRCNMTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-16-14(2)17-9-10-20-18(21(17)27-22(16)24)12-23(13-26-20)11-15-7-5-6-8-19(15)25-3/h5-10H,4,11-13H2,1-3H3.
What are the key properties of 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 365.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 20915625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).