1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one

C25H29NO4 — CID 10179575

IUPAC1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one
SMILESCCOC12OC(=O)N(C(c3ccccc3)c3ccccc3)C1CC=C(CC(C)C)O2
InChIInChI=1S/C25H29NO4/c1-4-28-25-22(16-15-21(29-25)17-18(2)3)26(24(27)30-25)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,18,22-23H,4,16-17H2,1-3H3
InChIKeyKIGCKCZMUSCQMD-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.64
Rot. Bonds7

About 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one

1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one (PubChem CID 10179575) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one
PubChem CID10179575
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one
SMILESCCOC12OC(=O)N(C(c3ccccc3)c3ccccc3)C1CC=C(CC(C)C)O2
InChIInChI=1S/C25H29NO4/c1-4-28-25-22(16-15-21(29-25)17-18(2)3)26(24(27)30-25)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,18,22-23H,4,16-17H2,1-3H3
InChIKeyKIGCKCZMUSCQMD-UHFFFAOYSA-N
XLogP5.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
The IUPAC name of 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one (CID 10179575) is 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one.
What is the SMILES notation for 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
The canonical SMILES for 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one is CCOC12OC(=O)N(C(c3ccccc3)c3ccccc3)C1CC=C(CC(C)C)O2.
What is the InChIKey of 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
The InChIKey is KIGCKCZMUSCQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-4-28-25-22(16-15-21(29-25)17-18(2)3)26(24(27)30-25)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,18,22-23H,4,16-17H2,1-3H3.
What are the key properties of 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one has a molecular weight of 407.51 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 10179575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).