[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate

C22H22N2O5 — CID 118054164

IUPAC[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C22H22N2O5/c1-2-20(25)29-23-21(16-7-3-4-8-16)22(26)17-13-11-15(12-14-17)18-9-5-6-10-19(18)24(27)28/h5-6,9-14,16H,2-4,7-8H2,1H3/b23-21-
InChIKeyFEGNHZGKYHYCNY-LNVKXUELSA-N
MW394.43 g/mol
LogP4.94
Rot. Bonds7

About [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate

[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate (PubChem CID 118054164) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate.

Molecular Properties

Compound Name[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
PubChem CID118054164
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C22H22N2O5/c1-2-20(25)29-23-21(16-7-3-4-8-16)22(26)17-13-11-15(12-14-17)18-9-5-6-10-19(18)24(27)28/h5-6,9-14,16H,2-4,7-8H2,1H3/b23-21-
InChIKeyFEGNHZGKYHYCNY-LNVKXUELSA-N
XLogP4.94
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.94
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-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
CID 172929963
[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
CID 118054115
[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
CID 130265637
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
CID 54507629
[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
CID 144922672
acetic acid;2-imino-1-[4-(2-nitrophenyl)phenyl]propan-1-one
CID 144839259
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447
[(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-(2,4-dinitrophenyl)phenyl]-1-oxoheptan-2-ylidene]amino] benzoate
CID 118054184
ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate
CID 138970828
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate?
The IUPAC name of [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate (CID 118054164) is [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate.
What is the SMILES notation for [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate?
The canonical SMILES for [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate is CCC(=O)O/N=C(\C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1)C1CCCC1.
What is the InChIKey of [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate?
The InChIKey is FEGNHZGKYHYCNY-LNVKXUELSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-20(25)29-23-21(16-7-3-4-8-16)22(26)17-13-11-15(12-14-17)18-9-5-6-10-19(18)24(27)28/h5-6,9-14,16H,2-4,7-8H2,1H3/b23-21-.
What are the key properties of [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate?
[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate has a molecular weight of 394.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate is sourced from PubChem (CID 118054164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).