(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid

C16H17NO5 — CID 21233500

IUPAC(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)C1CCC(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H17NO5/c18-15(9-10-16(19)20)13-3-1-11(2-4-13)12-5-7-14(8-6-12)17(21)22/h5-11,13H,1-4H2,(H,19,20)/b10-9+
InChIKeyNOHQOJBZFAHPIV-MDZDMXLPSA-N
MW303.31 g/mol
LogP3.08
Rot. Bonds5

About (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid

(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid (PubChem CID 21233500) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid
PubChem CID21233500
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)C1CCC(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H17NO5/c18-15(9-10-16(19)20)13-3-1-11(2-4-13)12-5-7-14(8-6-12)17(21)22/h5-11,13H,1-4H2,(H,19,20)/b10-9+
InChIKeyNOHQOJBZFAHPIV-MDZDMXLPSA-N
XLogP3.08
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
N-(5-cyclopropyl-2-methylphenyl)-4-nitrobenzamide
CID 126649145
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
N'-(4-nitrobenzoyl)-4-(4-pentylcyclohexyl)benzohydrazide
CID 4207531
[(2S,5R)-5-(4-nitrophenyl)oxan-2-yl]methanamine
CID 125455807
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
7-(4-nitrophenyl)spiro[3.5]nonan-2-one
CID 176741936
4-nitro-N-[2-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 139916865
4-cyclohexyl-N-(2,4-dinitrophenyl)benzamide
CID 44665405

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid (CID 21233500) is (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)C1CCC(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid?
The InChIKey is NOHQOJBZFAHPIV-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H17NO5/c18-15(9-10-16(19)20)13-3-1-11(2-4-13)12-5-7-14(8-6-12)17(21)22/h5-11,13H,1-4H2,(H,19,20)/b10-9+.
What are the key properties of (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid?
(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid has a molecular weight of 303.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 21233500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).