[(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate

C48H38N4O10 — CID 144839266

IUPAC[(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate
SMILESCCCC(=O)O/N=C(\C(=O)c1ccc(-c2cc(CCCC(=O)O/N=C(\C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccccc3)ccc2[N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C48H38N4O10/c1-2-10-43(53)61-49-45(36-12-5-3-6-13-36)48(56)39-24-20-35(21-25-39)41-31-32(17-30-42(41)52(59)60)11-9-16-44(54)62-50-46(37-14-7-4-8-15-37)47(55)38-22-18-33(19-23-38)34-26-28-40(29-27-34)51(57)58/h3-8,12-15,17-31H,2,9-11,16H2,1H3/b49-45-,50-46-
InChIKeyXJGNBLAUOXLREZ-FXVBOROLSA-N
MW830.85 g/mol
LogP9.92
Rot. Bonds18

About [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate

[(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate (PubChem CID 144839266) has the molecular formula C48H38N4O10 and a molecular weight of 830.85 g/mol. Its IUPAC name is [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate.

Molecular Properties

Compound Name[(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate
PubChem CID144839266
Molecular FormulaC48H38N4O10
Molecular Weight830.85 g/mol
Exact Mass830.26
IUPAC Name[(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate
SMILESCCCC(=O)O/N=C(\C(=O)c1ccc(-c2cc(CCCC(=O)O/N=C(\C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccccc3)ccc2[N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C48H38N4O10/c1-2-10-43(53)61-49-45(36-12-5-3-6-13-36)48(56)39-24-20-35(21-25-39)41-31-32(17-30-42(41)52(59)60)11-9-16-44(54)62-50-46(37-14-7-4-8-15-37)47(55)38-22-18-33(19-23-38)34-26-28-40(29-27-34)51(57)58/h3-8,12-15,17-31H,2,9-11,16H2,1H3/b49-45-,50-46-
InChIKeyXJGNBLAUOXLREZ-FXVBOROLSA-N
XLogP9.92
TPSA197.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.85
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
CID 118054115
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
CID 22616629
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
CID 86222058
(2Z)-2-hydrazinylidene-2-(4-nitrophenyl)-1-phenylethanone
CID 27138490
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate?
The IUPAC name of [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate (CID 144839266) is [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate.
What is the SMILES notation for [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate?
The canonical SMILES for [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate is CCCC(=O)O/N=C(\C(=O)c1ccc(-c2cc(CCCC(=O)O/N=C(\C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccccc3)ccc2[N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate?
The InChIKey is XJGNBLAUOXLREZ-FXVBOROLSA-N. The full InChI is InChI=1S/C48H38N4O10/c1-2-10-43(53)61-49-45(36-12-5-3-6-13-36)48(56)39-24-20-35(21-25-39)41-31-32(17-30-42(41)52(59)60)11-9-16-44(54)62-50-46(37-14-7-4-8-15-37)47(55)38-22-18-33(19-23-38)34-26-28-40(29-27-34)51(57)58/h3-8,12-15,17-31H,2,9-11,16H2,1H3/b49-45-,50-46-.
What are the key properties of [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate?
[(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate has a molecular weight of 830.85 g/mol, XLogP of 9.92, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-[4-(4-nitrophenyl)phenyl]-2-oxo-1-phenylethylidene]amino] 4-[3-[4-[(2Z)-2-butanoyloxyimino-2-phenylacetyl]phenyl]-4-nitrophenyl]butanoate is sourced from PubChem (CID 144839266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).