[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate

C20H20N2O5 — CID 118054115

IUPAC[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(/CC)C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O5/c1-3-7-19(23)27-21-17(4-2)20(24)15-12-10-14(11-13-15)16-8-5-6-9-18(16)22(25)26/h5-6,8-13H,3-4,7H2,1-2H3/b21-17-
InChIKeyOPUNLNOLIBLYMW-FXBPSFAMSA-N
MW368.39 g/mol
LogP4.55
Rot. Bonds8

About [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate

[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate (PubChem CID 118054115) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate.

Molecular Properties

Compound Name[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
PubChem CID118054115
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(/CC)C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O5/c1-3-7-19(23)27-21-17(4-2)20(24)15-12-10-14(11-13-15)16-8-5-6-9-18(16)22(25)26/h5-6,8-13H,3-4,7H2,1-2H3/b21-17-
InChIKeyOPUNLNOLIBLYMW-FXBPSFAMSA-N
XLogP4.55
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
CID 118054164
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
[(Z)-[1-[4-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
[(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
acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
CID 144839259
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
CID 172929963
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate?
The IUPAC name of [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate (CID 118054115) is [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate.
What is the SMILES notation for [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate?
The canonical SMILES for [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate is CCCC(=O)O/N=C(/CC)C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate?
The InChIKey is OPUNLNOLIBLYMW-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-7-19(23)27-21-17(4-2)20(24)15-12-10-14(11-13-15)16-8-5-6-9-18(16)22(25)26/h5-6,8-13H,3-4,7H2,1-2H3/b21-17-.
What are the key properties of [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate?
[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate has a molecular weight of 368.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate is sourced from PubChem (CID 118054115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).