4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate

C25H25N2O5- — CID 2269013

IUPAC4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C25H26N2O5/c1-31-23-14-18(13-20(15-26)24(28)27-21-5-3-2-4-6-21)9-12-22(23)32-16-17-7-10-19(11-8-17)25(29)30/h7-14,21H,2-6,16H2,1H3,(H,27,28)(H,29,30)/p-1/b20-13+
InChIKeyAPAJGWMMTSSXSI-DEDYPNTBSA-M
MW433.48 g/mol
LogP2.99
Rot. Bonds8

About 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate

4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate (PubChem CID 2269013) has the molecular formula C25H25N2O5- and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
PubChem CID2269013
Molecular FormulaC25H25N2O5-
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C25H26N2O5/c1-31-23-14-18(13-20(15-26)24(28)27-21-5-3-2-4-6-21)9-12-22(23)32-16-17-7-10-19(11-8-17)25(29)30/h7-14,21H,2-6,16H2,1H3,(H,27,28)(H,29,30)/p-1/b20-13+
InChIKeyAPAJGWMMTSSXSI-DEDYPNTBSA-M
XLogP2.99
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate with MolForge

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Related Compounds

4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 124651956
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate
CID 7276337
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate (CID 2269013) is 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate is COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
The InChIKey is APAJGWMMTSSXSI-DEDYPNTBSA-M. The full InChI is InChI=1S/C25H26N2O5/c1-31-23-14-18(13-20(15-26)24(28)27-21-5-3-2-4-6-21)9-12-22(23)32-16-17-7-10-19(11-8-17)25(29)30/h7-14,21H,2-6,16H2,1H3,(H,27,28)(H,29,30)/p-1/b20-13+.
What are the key properties of 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate has a molecular weight of 433.48 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 2269013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).