(5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate

C41H43N3O4 — CID 76590069

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O/C1=N/c1ccccc1C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C41H43N3O4/c1-5-43-39(45)38(27-30-21-23-33(24-22-30)44(31-14-8-6-9-15-31)32-16-10-7-11-17-32)48-41(43)42-36-19-13-12-18-35(36)40(46)47-37-26-29(4)20-25-34(37)28(2)3/h6-19,21-24,27-29,34,37H,5,20,25-26H2,1-4H3/b38-27?,42-41+
InChIKeyNAXVCCNNTCCQCK-TYJYESICSA-N
MW641.81 g/mol
LogP9.68
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate (PubChem CID 76590069) has the molecular formula C41H43N3O4 and a molecular weight of 641.81 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate
PubChem CID76590069
Molecular FormulaC41H43N3O4
Molecular Weight641.81 g/mol
Exact Mass641.33
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O/C1=N/c1ccccc1C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C41H43N3O4/c1-5-43-39(45)38(27-30-21-23-33(24-22-30)44(31-14-8-6-9-15-31)32-16-10-7-11-17-32)48-41(43)42-36-19-13-12-18-35(36)40(46)47-37-26-29(4)20-25-34(37)28(2)3/h6-19,21-24,27-29,34,37H,5,20,25-26H2,1-4H3/b38-27?,42-41+
InChIKeyNAXVCCNNTCCQCK-TYJYESICSA-N
XLogP9.68
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one
CID 122448106
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
CID 10411533
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893
3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-oxazolidin-4-one
CID 76574452
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate (CID 76590069) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O/C1=N/c1ccccc1C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
The InChIKey is NAXVCCNNTCCQCK-TYJYESICSA-N. The full InChI is InChI=1S/C41H43N3O4/c1-5-43-39(45)38(27-30-21-23-33(24-22-30)44(31-14-8-6-9-15-31)32-16-10-7-11-17-32)48-41(43)42-36-19-13-12-18-35(36)40(46)47-37-26-29(4)20-25-34(37)28(2)3/h6-19,21-24,27-29,34,37H,5,20,25-26H2,1-4H3/b38-27?,42-41+.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate has a molecular weight of 641.81 g/mol, XLogP of 9.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 76590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).