3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid

C25H22F6N2O6 — CID 151393167

IUPAC3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid
SMILESCOc1cc(/C=C(\C#N)C(=O)NCCOCCC(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H22F6N2O6/c1-37-21-11-15(10-17(13-32)23(36)33-7-9-38-8-6-22(34)35)2-5-20(21)39-14-16-3-4-18(24(26,27)28)12-19(16)25(29,30)31/h2-5,10-12H,6-9,14H2,1H3,(H,33,36)(H,34,35)/b17-10+
InChIKeyOUWPLANKBAZARJ-LICLKQGHSA-N
MW560.45 g/mol
LogP4.83
Rot. Bonds12

About 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid

3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid (PubChem CID 151393167) has the molecular formula C25H22F6N2O6 and a molecular weight of 560.45 g/mol. Its IUPAC name is 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid
PubChem CID151393167
Molecular FormulaC25H22F6N2O6
Molecular Weight560.45 g/mol
Exact Mass560.14
IUPAC Name3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid
SMILESCOc1cc(/C=C(\C#N)C(=O)NCCOCCC(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H22F6N2O6/c1-37-21-11-15(10-17(13-32)23(36)33-7-9-38-8-6-22(34)35)2-5-20(21)39-14-16-3-4-18(24(26,27)28)12-19(16)25(29,30)31/h2-5,10-12H,6-9,14H2,1H3,(H,33,36)(H,34,35)/b17-10+
InChIKeyOUWPLANKBAZARJ-LICLKQGHSA-N
XLogP4.83
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]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

(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 11421901
methyl (Z)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-fluoroprop-2-enoate
CID 151454507
3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide
CID 72813232
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 35746608
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126244952
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid (CID 151393167) is 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid is COc1cc(/C=C(\C#N)C(=O)NCCOCCC(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid?
The InChIKey is OUWPLANKBAZARJ-LICLKQGHSA-N. The full InChI is InChI=1S/C25H22F6N2O6/c1-37-21-11-15(10-17(13-32)23(36)33-7-9-38-8-6-22(34)35)2-5-20(21)39-14-16-3-4-18(24(26,27)28)12-19(16)25(29,30)31/h2-5,10-12H,6-9,14H2,1H3,(H,33,36)(H,34,35)/b17-10+.
What are the key properties of 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid?
3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid has a molecular weight of 560.45 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 151393167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).