(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate

C20H23N2O5- — CID 7276337

IUPAC(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)ccc1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C20H24N2O5/c1-13(20(24)25)27-17-9-8-14(11-18(17)26-2)10-15(12-21)19(23)22-16-6-4-3-5-7-16/h8-11,13,16H,3-7H2,1-2H3,(H,22,23)(H,24,25)/p-1/b15-10-/t13-/m0/s1
InChIKeyPDPYGSNCQMAQDU-OJNRTJSBSA-M
MW371.41 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate

(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate (PubChem CID 7276337) has the molecular formula C20H23N2O5- and a molecular weight of 371.41 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate
PubChem CID7276337
Molecular FormulaC20H23N2O5-
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)ccc1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C20H24N2O5/c1-13(20(24)25)27-17-9-8-14(11-18(17)26-2)10-15(12-21)19(23)22-16-6-4-3-5-7-16/h8-11,13,16H,3-7H2,1-2H3,(H,22,23)(H,24,25)/p-1/b15-10-/t13-/m0/s1
InChIKeyPDPYGSNCQMAQDU-OJNRTJSBSA-M
XLogP1.57
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.57
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 (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2269013
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
(Z)-2-cyano-N-cyclopentyl-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 124546228
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
(Z)-2-cyano-N-cyclopentyl-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]prop-2-enamide
CID 126196676
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 801668
2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate (CID 7276337) is (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate is COc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)ccc1O[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate?
The InChIKey is PDPYGSNCQMAQDU-OJNRTJSBSA-M. The full InChI is InChI=1S/C20H24N2O5/c1-13(20(24)25)27-17-9-8-14(11-18(17)26-2)10-15(12-21)19(23)22-16-6-4-3-5-7-16/h8-11,13,16H,3-7H2,1-2H3,(H,22,23)(H,24,25)/p-1/b15-10-/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate?
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate has a molecular weight of 371.41 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 7276337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).