(5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one

C33H26N2O2 — CID 139064824

IUPAC(5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
SMILESCc1ccc(/C=C2/C(c3ccccc3)=N[C@H](c3ccc(C)cc3)[C@]23C(=O)ON=C3c2ccccc2)cc1
InChIInChI=1S/C33H26N2O2/c1-22-13-17-24(18-14-22)21-28-29(25-9-5-3-6-10-25)34-30(27-19-15-23(2)16-20-27)33(28)31(35-37-32(33)36)26-11-7-4-8-12-26/h3-21,30H,1-2H3/b28-21-/t30-,33-/m1/s1
InChIKeyPABZYWCBNGORDZ-QQXFBMAGSA-N
MW482.58 g/mol
LogP6.88
Rot. Bonds4

About (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one

(5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one (PubChem CID 139064824) has the molecular formula C33H26N2O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one.

Molecular Properties

Compound Name(5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
PubChem CID139064824
Molecular FormulaC33H26N2O2
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name(5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
SMILESCc1ccc(/C=C2/C(c3ccccc3)=N[C@H](c3ccc(C)cc3)[C@]23C(=O)ON=C3c2ccccc2)cc1
InChIInChI=1S/C33H26N2O2/c1-22-13-17-24(18-14-22)21-28-29(25-9-5-3-6-10-25)34-30(27-19-15-23(2)16-20-27)33(28)31(35-37-32(33)36)26-11-7-4-8-12-26/h3-21,30H,1-2H3/b28-21-/t30-,33-/m1/s1
InChIKeyPABZYWCBNGORDZ-QQXFBMAGSA-N
XLogP6.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one with MolForge

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Related Compounds

Methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 165177406
(5R,6R,9Z)-9-benzylidene-6,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one
CID 134871906
Methyl 3-((diphenylmethylene)amino)-3-phenylpropanoate
CID 164888027
Methyl 3-(4-(tert-butyl)phenyl)-3-((diphenylmethylene)amino)propanoate
CID 164888029
Methyl 3-((diphenylmethylene)amino)-2,3-diphenylpropanoate
CID 164888102
Methyl 3-([1,1'-biphenyl]-4-yl)-3-((diphenylmethylene)amino)-2,2-dimethylpropanoate
CID 164888114
Methyl 1-([1,1'-biphenyl]-4-yl((diphenylmethylene)amino)methyl)cyclohexane-1-carboxylate
CID 164888116
Methyl 3-methyl-2,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 366213
methyl (2R,3R)-3-methyl-2,5-diphenyl-2,4-dihydropyrrole-3-carboxylate
CID 13899583
Methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate
CID 165177399
Methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(2-methylphenyl)propanoate
CID 165177402
Ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate
CID 166517424

Frequently Asked Questions

What is the IUPAC name of (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
The IUPAC name of (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one (CID 139064824) is (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one.
What is the SMILES notation for (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
The canonical SMILES for (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one is Cc1ccc(/C=C2/C(c3ccccc3)=N[C@H](c3ccc(C)cc3)[C@]23C(=O)ON=C3c2ccccc2)cc1.
What is the InChIKey of (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
The InChIKey is PABZYWCBNGORDZ-QQXFBMAGSA-N. The full InChI is InChI=1S/C33H26N2O2/c1-22-13-17-24(18-14-22)21-28-29(25-9-5-3-6-10-25)34-30(27-19-15-23(2)16-20-27)33(28)31(35-37-32(33)36)26-11-7-4-8-12-26/h3-21,30H,1-2H3/b28-21-/t30-,33-/m1/s1.
What are the key properties of (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one?
(5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one has a molecular weight of 482.58 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9E)-6-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-4,8-diphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,7-dien-1-one is sourced from PubChem (CID 139064824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).