(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid

C22H22N2O6 — CID 126016002

IUPAC(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(O[C@H](C)C(=O)O)c(OC)c2)cc1
InChIInChI=1S/C22H22N2O6/c1-4-29-18-8-6-17(7-9-18)24-21(25)16(13-23)11-15-5-10-19(20(12-15)28-3)30-14(2)22(26)27/h5-12,14H,4H2,1-3H3,(H,24,25)(H,26,27)/b16-11-/t14-/m1/s1
InChIKeyFKWLCFIVSQZQDM-VQCBNXJZSA-N
MW410.43 g/mol
LogP3.49
Rot. Bonds9

About (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126016002) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126016002
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(O[C@H](C)C(=O)O)c(OC)c2)cc1
InChIInChI=1S/C22H22N2O6/c1-4-29-18-8-6-17(7-9-18)24-21(25)16(13-23)11-15-5-10-19(20(12-15)28-3)30-14(2)22(26)27/h5-12,14H,4H2,1-3H3,(H,24,25)(H,26,27)/b16-11-/t14-/m1/s1
InChIKeyFKWLCFIVSQZQDM-VQCBNXJZSA-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 (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-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-[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
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4313137
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
(Z)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126019467
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (CID 126016002) is (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is CCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(O[C@H](C)C(=O)O)c(OC)c2)cc1.
What is the InChIKey of (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is FKWLCFIVSQZQDM-VQCBNXJZSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-29-18-8-6-17(7-9-18)24-21(25)16(13-23)11-15-5-10-19(20(12-15)28-3)30-14(2)22(26)27/h5-12,14H,4H2,1-3H3,(H,24,25)(H,26,27)/b16-11-/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-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 (2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126016002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).