[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate

C20H20N2O5 — CID 118054158

IUPAC[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
SMILESCCCCC(=O)O/N=C(/C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O5/c1-3-4-5-19(23)27-21-14(2)20(24)17-8-6-15(7-9-17)16-10-12-18(13-11-16)22(25)26/h6-13H,3-5H2,1-2H3/b21-14-
InChIKeyJUOGJBLDFXOTCM-STZFKDTASA-N
MW368.39 g/mol
LogP4.55
Rot. Bonds8

About [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate

[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate (PubChem CID 118054158) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate.

Molecular Properties

Compound Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
PubChem CID118054158
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
SMILESCCCCC(=O)O/N=C(/C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O5/c1-3-4-5-19(23)27-21-14(2)20(24)17-8-6-15(7-9-17)16-10-12-18(13-11-16)22(25)26/h6-13H,3-5H2,1-2H3/b21-14-
InChIKeyJUOGJBLDFXOTCM-STZFKDTASA-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-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate
CID 144839201
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756
2-hydroxyimino-1-(4-nitrophenyl)hexan-1-one
CID 174584946
[(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
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
CID 172929963
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
(4-nitrophenyl) hexacosanoate
CID 10907416

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate?
The IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate (CID 118054158) is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate.
What is the SMILES notation for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate?
The canonical SMILES for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate is CCCCC(=O)O/N=C(/C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate?
The InChIKey is JUOGJBLDFXOTCM-STZFKDTASA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-4-5-19(23)27-21-14(2)20(24)17-8-6-15(7-9-17)16-10-12-18(13-11-16)22(25)26/h6-13H,3-5H2,1-2H3/b21-14-.
What are the key properties of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate?
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate 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-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate is sourced from PubChem (CID 118054158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).