methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate

C22H22N2O4 — CID 2697381

IUPACmethyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(/C#N)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H22N2O4/c1-15(2)24-21(25)19(13-23)12-18-6-4-5-7-20(18)28-14-16-8-10-17(11-9-16)22(26)27-3/h4-12,15H,14H2,1-3H3,(H,24,25)/b19-12-
InChIKeyYUCPMJLVCNLHAN-UNOMPAQXSA-N
MW378.43 g/mol
LogP3.48
Rot. Bonds7

About methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 2697381) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
PubChem CID2697381
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(/C#N)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H22N2O4/c1-15(2)24-21(25)19(13-23)12-18-6-4-5-7-20(18)28-14-16-8-10-17(11-9-16)22(26)27-3/h4-12,15H,14H2,1-3H3,(H,24,25)/b19-12-
InChIKeyYUCPMJLVCNLHAN-UNOMPAQXSA-N
XLogP3.48
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2697363
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
(Z)-2-cyano-3-[2-(naphthalen-2-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126240219
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364
methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 7934580
(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126197199
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate (CID 2697381) is methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=C(/C#N)C(=O)NC(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is YUCPMJLVCNLHAN-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15(2)24-21(25)19(13-23)12-18-6-4-5-7-20(18)28-14-16-8-10-17(11-9-16)22(26)27-3/h4-12,15H,14H2,1-3H3,(H,24,25)/b19-12-.
What are the key properties of methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2697381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).