[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate

C25H27N3O6 — CID 172929963

IUPAC[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
SMILESCCCCC(=O)O/N=C(\C(=O)c1ccc(-c2ccc(N=O)cc2[N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C25H27N3O6/c1-2-3-9-23(29)34-27-24(18-7-5-4-6-8-18)25(30)19-12-10-17(11-13-19)21-15-14-20(26-31)16-22(21)28(32)33/h10-16,18H,2-9H2,1H3/b27-24-
InChIKeyPMCITLMWTMHTSZ-PNHLSOANSA-N
MW465.51 g/mol
LogP6.51
Rot. Bonds10

About [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate

[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate (PubChem CID 172929963) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate.

Molecular Properties

Compound Name[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
PubChem CID172929963
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
SMILESCCCCC(=O)O/N=C(\C(=O)c1ccc(-c2ccc(N=O)cc2[N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C25H27N3O6/c1-2-3-9-23(29)34-27-24(18-7-5-4-6-8-18)25(30)19-12-10-17(11-13-19)21-15-14-20(26-31)16-22(21)28(32)33/h10-16,18H,2-9H2,1H3/b27-24-
InChIKeyPMCITLMWTMHTSZ-PNHLSOANSA-N
XLogP6.51
TPSA128.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
CID 130265637
[(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
[1-[4-(2,4-dinitrophenyl)phenyl]ethylideneamino] propanoate
CID 118054103
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888
[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
CID 144922672
[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485270
[(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
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate?
The IUPAC name of [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate (CID 172929963) is [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate.
What is the SMILES notation for [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate?
The canonical SMILES for [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate is CCCCC(=O)O/N=C(\C(=O)c1ccc(-c2ccc(N=O)cc2[N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate?
The InChIKey is PMCITLMWTMHTSZ-PNHLSOANSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-2-3-9-23(29)34-27-24(18-7-5-4-6-8-18)25(30)19-12-10-17(11-13-19)21-15-14-20(26-31)16-22(21)28(32)33/h10-16,18H,2-9H2,1H3/b27-24-.
What are the key properties of [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate?
[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate has a molecular weight of 465.51 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate is sourced from PubChem (CID 172929963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).