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

C21H22N2O5 — CID 144839201

IUPAC[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O/N=C(/C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-4-15(5-2)21(25)28-22-14(3)20(24)18-8-6-16(7-9-18)17-10-12-19(13-11-17)23(26)27/h6-13,15H,4-5H2,1-3H3/b22-14-
InChIKeyWEDRRSOSQDBNHE-HMAPJEAMSA-N
MW382.42 g/mol
LogP4.80
Rot. Bonds8

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

[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate (PubChem CID 144839201) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate.

Molecular Properties

Compound Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate
PubChem CID144839201
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O/N=C(/C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-4-15(5-2)21(25)28-22-14(3)20(24)18-8-6-16(7-9-18)17-10-12-19(13-11-17)23(26)27/h6-13,15H,4-5H2,1-3H3/b22-14-
InChIKeyWEDRRSOSQDBNHE-HMAPJEAMSA-N
XLogP4.80
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.80
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] pentanoate
CID 118054158
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate?
The IUPAC name of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate (CID 144839201) is [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate.
What is the SMILES notation for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate?
The canonical SMILES for [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate is CCC(CC)C(=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] 2-ethylbutanoate?
The InChIKey is WEDRRSOSQDBNHE-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-15(5-2)21(25)28-22-14(3)20(24)18-8-6-16(7-9-18)17-10-12-19(13-11-17)23(26)27/h6-13,15H,4-5H2,1-3H3/b22-14-.
What are the key properties of [(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate?
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] 2-ethylbutanoate has a molecular weight of 382.42 g/mol, XLogP of 4.80, 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] 2-ethylbutanoate is sourced from PubChem (CID 144839201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).