propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate

C29H27NO5 — CID 2921074

IUPACpropan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)N1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1
InChIInChI=1S/C29H27NO5/c1-19(2)34-29(32)25(15-20-9-5-3-6-10-20)30-17-24-26(33-18-30)14-13-22-23(16-27(31)35-28(22)24)21-11-7-4-8-12-21/h3-14,16,19,25H,15,17-18H2,1-2H3
InChIKeyFYFMOFDUFOICTR-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.17
Rot. Bonds6

About propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate

propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate (PubChem CID 2921074) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate
PubChem CID2921074
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namepropan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)N1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1
InChIInChI=1S/C29H27NO5/c1-19(2)34-29(32)25(15-20-9-5-3-6-10-20)30-17-24-26(33-18-30)14-13-22-23(16-27(31)35-28(22)24)21-11-7-4-8-12-21/h3-14,16,19,25H,15,17-18H2,1-2H3
InChIKeyFYFMOFDUFOICTR-UHFFFAOYSA-N
XLogP5.17
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.17
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 propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate?
The IUPAC name of propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate (CID 2921074) is propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate is CC(C)OC(=O)C(Cc1ccccc1)N1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1.
What is the InChIKey of propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate?
The InChIKey is FYFMOFDUFOICTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-19(2)34-29(32)25(15-20-9-5-3-6-10-20)30-17-24-26(33-18-30)14-13-22-23(16-27(31)35-28(22)24)21-11-7-4-8-12-21/h3-14,16,19,25H,15,17-18H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate?
propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate has a molecular weight of 469.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-oxo-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)-3-phenylpropanoate is sourced from PubChem (CID 2921074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).