(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid

C20H17FN2O5 — CID 126240842

IUPAC(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17FN2O5/c1-12(20(25)26)28-18-13(4-3-5-17(18)27-2)10-14(11-22)19(24)23-16-8-6-15(21)7-9-16/h3-10,12H,1-2H3,(H,23,24)(H,25,26)/b14-10-/t12-/m0/s1
InChIKeyOLQDDSKUWGYQFG-GVIGZQTCSA-N
MW384.36 g/mol
LogP3.23
Rot. Bonds7

About (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126240842) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126240842
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17FN2O5/c1-12(20(25)26)28-18-13(4-3-5-17(18)27-2)10-14(11-22)19(24)23-16-8-6-15(21)7-9-16/h3-10,12H,1-2H3,(H,23,24)(H,25,26)/b14-10-/t12-/m0/s1
InChIKeyOLQDDSKUWGYQFG-GVIGZQTCSA-N
XLogP3.23
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.23
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)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126245384
(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-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 126246378
(2S)-2-[4-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126026123
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7966852
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251007
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid (CID 126240842) is (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is OLQDDSKUWGYQFG-GVIGZQTCSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-12(20(25)26)28-18-13(4-3-5-17(18)27-2)10-14(11-22)19(24)23-16-8-6-15(21)7-9-16/h3-10,12H,1-2H3,(H,23,24)(H,25,26)/b14-10-/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 384.36 g/mol, XLogP of 3.23, 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)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126240842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).