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

C20H18N2O5 — CID 2683302

IUPACmethyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(N)=O)cc2OC)cc1
InChIInChI=1S/C20H18N2O5/c1-25-18-10-14(9-16(11-21)19(22)23)5-8-17(18)27-12-13-3-6-15(7-4-13)20(24)26-2/h3-10H,12H2,1-2H3,(H2,22,23)/b16-9+
InChIKeyJIVDEEGGIIRYNH-CXUHLZMHSA-N
MW366.37 g/mol
LogP2.45
Rot. Bonds7

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

methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate (PubChem CID 2683302) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
PubChem CID2683302
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(N)=O)cc2OC)cc1
InChIInChI=1S/C20H18N2O5/c1-25-18-10-14(9-16(11-21)19(22)23)5-8-17(18)27-12-13-3-6-15(7-4-13)20(24)26-2/h3-10H,12H2,1-2H3,(H2,22,23)/b16-9+
InChIKeyJIVDEEGGIIRYNH-CXUHLZMHSA-N
XLogP2.45
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.45
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 methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate
CID 4875020
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2269013
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide
CID 3256563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate (CID 2683302) is methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(N)=O)cc2OC)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
The InChIKey is JIVDEEGGIIRYNH-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-25-18-10-14(9-16(11-21)19(22)23)5-8-17(18)27-12-13-3-6-15(7-4-13)20(24)26-2/h3-10H,12H2,1-2H3,(H2,22,23)/b16-9+.
What are the key properties of methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 2683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).