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

C27H24ClNO3 — CID 3611775

IUPAC3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(C(C)c1ccccc1)C3
InChIInChI=1S/C27H24ClNO3/c1-17-21-14-24(28)26-23(15-29(16-31-26)18(2)20-11-7-4-8-12-20)25(21)32-27(30)22(17)13-19-9-5-3-6-10-19/h3-12,14,18H,13,15-16H2,1-2H3
InChIKeyBSLCWWJADWGPPM-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.26
Rot. Bonds4

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

3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3611775) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3611775
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(C(C)c1ccccc1)C3
InChIInChI=1S/C27H24ClNO3/c1-17-21-14-24(28)26-23(15-29(16-31-26)18(2)20-11-7-4-8-12-20)25(21)32-27(30)22(17)13-19-9-5-3-6-10-19/h3-12,14,18H,13,15-16H2,1-2H3
InChIKeyBSLCWWJADWGPPM-UHFFFAOYSA-N
XLogP6.26
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3611775) is 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(C(C)c1ccccc1)C3.
What is the InChIKey of 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is BSLCWWJADWGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-17-21-14-24(28)26-23(15-29(16-31-26)18(2)20-11-7-4-8-12-20)25(21)32-27(30)22(17)13-19-9-5-3-6-10-19/h3-12,14,18H,13,15-16H2,1-2H3.
What are the key properties of 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 445.95 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3611775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).