methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

C23H23NO5 — CID 4913762

IUPACmethyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(C)cc1)CO3
InChIInChI=1S/C23H23NO5/c1-14-4-6-16(7-5-14)11-24-12-19-20(28-13-24)9-8-17-15(2)18(10-21(25)27-3)23(26)29-22(17)19/h4-9H,10-13H2,1-3H3
InChIKeyNTLHZXKHLABUPV-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.48
Rot. Bonds4

About methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate (PubChem CID 4913762) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
PubChem CID4913762
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(C)cc1)CO3
InChIInChI=1S/C23H23NO5/c1-14-4-6-16(7-5-14)11-24-12-19-20(28-13-24)9-8-17-15(2)18(10-21(25)27-3)23(26)29-22(17)19/h4-9H,10-13H2,1-3H3
InChIKeyNTLHZXKHLABUPV-UHFFFAOYSA-N
XLogP3.48
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate (CID 4913762) is methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccc(C)cc1)CO3.
What is the InChIKey of methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
The InChIKey is NTLHZXKHLABUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14-4-6-16(7-5-14)11-24-12-19-20(28-13-24)9-8-17-15(2)18(10-21(25)27-3)23(26)29-22(17)19/h4-9H,10-13H2,1-3H3.
What are the key properties of methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate?
methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate has a molecular weight of 393.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate is sourced from PubChem (CID 4913762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).