1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

C42H40N2O2 — CID 101263804

IUPAC1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESc1ccc(C2(c3ccccc3)OC(c3cccc(C4OC(c5ccccc5)(c5ccccc5)N5CCCC45)c3)C3CCCN32)cc1
InChIInChI=1S/C42H40N2O2/c1-5-18-33(19-6-1)41(34-20-7-2-8-21-34)43-28-14-26-37(43)39(45-41)31-16-13-17-32(30-31)40-38-27-15-29-44(38)42(46-40,35-22-9-3-10-23-35)36-24-11-4-12-25-36/h1-13,16-25,30,37-40H,14-15,26-29H2
InChIKeyDLDXKIVHZFDKTC-UHFFFAOYSA-N
MW604.79 g/mol
LogP8.56
Rot. Bonds6

About 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 101263804) has the molecular formula C42H40N2O2 and a molecular weight of 604.79 g/mol. Its IUPAC name is 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID101263804
Molecular FormulaC42H40N2O2
Molecular Weight604.79 g/mol
Exact Mass604.31
IUPAC Name1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESc1ccc(C2(c3ccccc3)OC(c3cccc(C4OC(c5ccccc5)(c5ccccc5)N5CCCC45)c3)C3CCCN32)cc1
InChIInChI=1S/C42H40N2O2/c1-5-18-33(19-6-1)41(34-20-7-2-8-21-34)43-28-14-26-37(43)39(45-41)31-16-13-17-32(30-31)40-38-27-15-29-44(38)42(46-40,35-22-9-3-10-23-35)36-24-11-4-12-25-36/h1-13,16-25,30,37-40H,14-15,26-29H2
InChIKeyDLDXKIVHZFDKTC-UHFFFAOYSA-N
XLogP8.56
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (CID 101263804) is 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is c1ccc(C2(c3ccccc3)OC(c3cccc(C4OC(c5ccccc5)(c5ccccc5)N5CCCC45)c3)C3CCCN32)cc1.
What is the InChIKey of 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is DLDXKIVHZFDKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O2/c1-5-18-33(19-6-1)41(34-20-7-2-8-21-34)43-28-14-26-37(43)39(45-41)31-16-13-17-32(30-31)40-38-27-15-29-44(38)42(46-40,35-22-9-3-10-23-35)36-24-11-4-12-25-36/h1-13,16-25,30,37-40H,14-15,26-29H2.
What are the key properties of 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 604.79 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-1-yl)phenyl]-3,3-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 101263804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).