(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

C24H22ClNO — CID 101258147

IUPAC(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESClc1ccc([C@@H]2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H22ClNO/c25-21-15-13-18(14-16-21)23-26-17-7-12-22(26)24(27-23,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,22-23H,7,12,17H2/t22-,23-/m0/s1
InChIKeyQPBPNSRFGDDBCQ-GOTSBHOMSA-N
MW375.90 g/mol
LogP5.78
Rot. Bonds3

About (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 101258147) has the molecular formula C24H22ClNO and a molecular weight of 375.90 g/mol. Its IUPAC name is (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID101258147
Molecular FormulaC24H22ClNO
Molecular Weight375.90 g/mol
Exact Mass375.14
IUPAC Name(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESClc1ccc([C@@H]2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cc1
InChIInChI=1S/C24H22ClNO/c25-21-15-13-18(14-16-21)23-26-17-7-12-22(26)24(27-23,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,22-23H,7,12,17H2/t22-,23-/m0/s1
InChIKeyQPBPNSRFGDDBCQ-GOTSBHOMSA-N
XLogP5.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (CID 101258147) is (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is Clc1ccc([C@@H]2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cc1.
What is the InChIKey of (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is QPBPNSRFGDDBCQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H22ClNO/c25-21-15-13-18(14-16-21)23-26-17-7-12-22(26)24(27-23,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,22-23H,7,12,17H2/t22-,23-/m0/s1.
What are the key properties of (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 375.90 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 101258147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).