[4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate

C17H19NO6 — CID 129147098

IUPAC[4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H19NO6/c1-23-14-9-5-13(6-10-14)17(20)24-15-7-2-12(3-8-15)4-11-16(19)18(21)22/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3/b11-4+
InChIKeyMLRXPWZSRGPOCU-NYYWCZLTSA-N
MW333.34 g/mol
LogP2.61
Rot. Bonds5

About [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate

[4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate (PubChem CID 129147098) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
PubChem CID129147098
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name[4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H19NO6/c1-23-14-9-5-13(6-10-14)17(20)24-15-7-2-12(3-8-15)4-11-16(19)18(21)22/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3/b11-4+
InChIKeyMLRXPWZSRGPOCU-NYYWCZLTSA-N
XLogP2.61
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 68610772
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438
[4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 163462511
[4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate;[4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-oct-7-enylcyclohexane-1-carboxylate
CID 159230102
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
CID 6266798
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
(E)-3-[4-(4-oct-7-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68612414
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
CID 77389674
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate (CID 129147098) is [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate is COC1CCC(C(=O)Oc2ccc(/C=C/C(=O)[N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
The InChIKey is MLRXPWZSRGPOCU-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H19NO6/c1-23-14-9-5-13(6-10-14)17(20)24-15-7-2-12(3-8-15)4-11-16(19)18(21)22/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3/b11-4+.
What are the key properties of [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
[4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 129147098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).