(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid

C20H18N2O5 — CID 126245384

IUPAC(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H18N2O5/c1-13(20(24)25)27-18-14(7-6-10-17(18)26-2)11-15(12-21)19(23)22-16-8-4-3-5-9-16/h3-11,13H,1-2H3,(H,22,23)(H,24,25)/b15-11-/t13-/m0/s1
InChIKeyOUKZOWVOBYVLFQ-WZMONFQBSA-N
MW366.37 g/mol
LogP3.09
Rot. Bonds7

About (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126245384) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126245384
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H18N2O5/c1-13(20(24)25)27-18-14(7-6-10-17(18)26-2)11-15(12-21)19(23)22-16-8-4-3-5-9-16/h3-11,13H,1-2H3,(H,22,23)(H,24,25)/b15-11-/t13-/m0/s1
InChIKeyOUKZOWVOBYVLFQ-WZMONFQBSA-N
XLogP3.09
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
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 (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
(2S)-2-[2-[(Z)-2-cyano-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126226744
(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126235809
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3843510
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 47005679
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7966852
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid (CID 126245384) is (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is OUKZOWVOBYVLFQ-WZMONFQBSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13(20(24)25)27-18-14(7-6-10-17(18)26-2)11-15(12-21)19(23)22-16-8-4-3-5-9-16/h3-11,13H,1-2H3,(H,22,23)(H,24,25)/b15-11-/t13-/m0/s1.
What are the key properties of (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 366.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126245384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).