(4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole

C31H31NO — CID 102576071

IUPAC(4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@@H]1C=C(c2ccccc2)C=C[C@]1(C)C1=N[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C31H31NO/c1-22(2)27-21-26(23-13-7-4-8-14-23)19-20-31(27,3)30-32-28(24-15-9-5-10-16-24)29(33-30)25-17-11-6-12-18-25/h4-22,27-29H,1-3H3/t27-,28+,29+,31-/m0/s1
InChIKeyCDHRKUYLFVQDSY-MLSIGSLTSA-N
MW433.60 g/mol
LogP7.83
Rot. Bonds5

About (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole

(4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole (PubChem CID 102576071) has the molecular formula C31H31NO and a molecular weight of 433.60 g/mol. Its IUPAC name is (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
PubChem CID102576071
Molecular FormulaC31H31NO
Molecular Weight433.60 g/mol
Exact Mass433.24
IUPAC Name(4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@@H]1C=C(c2ccccc2)C=C[C@]1(C)C1=N[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C31H31NO/c1-22(2)27-21-26(23-13-7-4-8-14-23)19-20-31(27,3)30-32-28(24-15-9-5-10-16-24)29(33-30)25-17-11-6-12-18-25/h4-22,27-29H,1-3H3/t27-,28+,29+,31-/m0/s1
InChIKeyCDHRKUYLFVQDSY-MLSIGSLTSA-N
XLogP7.83
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole (CID 102576071) is (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole is CC(C)[C@@H]1C=C(c2ccccc2)C=C[C@]1(C)C1=N[C@H](c2ccccc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is CDHRKUYLFVQDSY-MLSIGSLTSA-N. The full InChI is InChI=1S/C31H31NO/c1-22(2)27-21-26(23-13-7-4-8-14-23)19-20-31(27,3)30-32-28(24-15-9-5-10-16-24)29(33-30)25-17-11-6-12-18-25/h4-22,27-29H,1-3H3/t27-,28+,29+,31-/m0/s1.
What are the key properties of (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole?
(4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 433.60 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[(1S,6R)-1-methyl-4-phenyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102576071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).