[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate

C25H34N2O5 — CID 19207065

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)CC1
InChIInChI=1S/C25H34N2O5/c1-4-5-6-18-7-10-20(11-8-18)25(29)32-22-12-9-19(16-23(22)31-3)15-21(17-26)24(28)27-13-14-30-2/h9,12,15-16,18,20H,4-8,10-11,13-14H2,1-3H3,(H,27,28)/b21-15+
InChIKeyYBZWEAGCOAXLAB-RCCKNPSSSA-N
MW442.56 g/mol
LogP4.27
Rot. Bonds11

About [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19207065) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID19207065
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)CC1
InChIInChI=1S/C25H34N2O5/c1-4-5-6-18-7-10-20(11-8-18)25(29)32-22-12-9-19(16-23(22)31-3)15-21(17-26)24(28)27-13-14-30-2/h9,12,15-16,18,20H,4-8,10-11,13-14H2,1-3H3,(H,27,28)/b21-15+
InChIKeyYBZWEAGCOAXLAB-RCCKNPSSSA-N
XLogP4.27
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 39114327
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
CID 19225923
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 733849
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate (CID 19207065) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)CC1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is YBZWEAGCOAXLAB-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-4-5-6-18-7-10-20(11-8-18)25(29)32-22-12-9-19(16-23(22)31-3)15-21(17-26)24(28)27-13-14-30-2/h9,12,15-16,18,20H,4-8,10-11,13-14H2,1-3H3,(H,27,28)/b21-15+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19207065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).