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

C22H22N2O5 — CID 126016979

IUPAC(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C22H22N2O5/c1-13-5-7-18(14(2)9-13)24-21(25)17(12-23)10-16-6-8-19(20(11-16)28-4)29-15(3)22(26)27/h5-11,15H,1-4H3,(H,24,25)(H,26,27)/b17-10-/t15-/m0/s1
InChIKeyDPWKPPUAHNULEV-HAKPAVFJSA-N
MW394.43 g/mol
LogP3.71
Rot. Bonds7

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

(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126016979) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126016979
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C22H22N2O5/c1-13-5-7-18(14(2)9-13)24-21(25)17(12-23)10-16-6-8-19(20(11-16)28-4)29-15(3)22(26)27/h5-11,15H,1-4H3,(H,24,25)(H,26,27)/b17-10-/t15-/m0/s1
InChIKeyDPWKPPUAHNULEV-HAKPAVFJSA-N
XLogP3.71
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.71
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'}

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Related Compounds

5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126017316
(2S)-2-[4-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126026123
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (CID 126016979) is (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is DPWKPPUAHNULEV-HAKPAVFJSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-5-7-18(14(2)9-13)24-21(25)17(12-23)10-16-6-8-19(20(11-16)28-4)29-15(3)22(26)27/h5-11,15H,1-4H3,(H,24,25)(H,26,27)/b17-10-/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126016979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).