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

C22H22N2O6 — CID 126235809

IUPAC(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2cccc(OC)c2O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C22H22N2O6/c1-4-29-18-9-6-8-17(12-18)24-21(25)16(13-23)11-15-7-5-10-19(28-3)20(15)30-14(2)22(26)27/h5-12,14H,4H2,1-3H3,(H,24,25)(H,26,27)/b16-11-/t14-/m0/s1
InChIKeyRXGPUOVQINXLKE-HNDQUVLASA-N
MW410.43 g/mol
LogP3.49
Rot. Bonds9

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

(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126235809) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126235809
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2cccc(OC)c2O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C22H22N2O6/c1-4-29-18-9-6-8-17(12-18)24-21(25)16(13-23)11-15-7-5-10-19(28-3)20(15)30-14(2)22(26)27/h5-12,14H,4H2,1-3H3,(H,24,25)(H,26,27)/b16-11-/t14-/m0/s1
InChIKeyRXGPUOVQINXLKE-HNDQUVLASA-N
XLogP3.49
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3843510
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2208562
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193319
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid (CID 126235809) is (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid is CCOc1cccc(NC(=O)/C(C#N)=C\c2cccc(OC)c2O[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is RXGPUOVQINXLKE-HNDQUVLASA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-29-18-9-6-8-17(12-18)24-21(25)16(13-23)11-15-7-5-10-19(28-3)20(15)30-14(2)22(26)27/h5-12,14H,4H2,1-3H3,(H,24,25)(H,26,27)/b16-11-/t14-/m0/s1.
What are the key properties of (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 410.43 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126235809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).