3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid

C32H38F2N2O4 — CID 143058694

IUPAC3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
SMILESC=CCN(C)/C(C(=O)NC(C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(CC)c2)c1)=C(/C)C(=C)/C=C(\C)F
InChIInChI=1S/C32H38F2N2O4/c1-8-14-36(7)31(22(5)20(3)15-21(4)33)32(39)35-23(6)26-16-27(34)19-29(18-26)40-28-12-10-25(11-13-30(37)38)24(9-2)17-28/h8,10,12,15-19,23H,1,3,9,11,13-14H2,2,4-7H3,(H,35,39)(H,37,38)/b21-15+,31-22-
InChIKeyADJYLDQDURJIGZ-MHMSRHEJSA-N
MW552.66 g/mol
LogP7.20
Rot. Bonds14

About 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid

3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid (PubChem CID 143058694) has the molecular formula C32H38F2N2O4 and a molecular weight of 552.66 g/mol. Its IUPAC name is 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
PubChem CID143058694
Molecular FormulaC32H38F2N2O4
Molecular Weight552.66 g/mol
Exact Mass552.28
IUPAC Name3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
SMILESC=CCN(C)/C(C(=O)NC(C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(CC)c2)c1)=C(/C)C(=C)/C=C(\C)F
InChIInChI=1S/C32H38F2N2O4/c1-8-14-36(7)31(22(5)20(3)15-21(4)33)32(39)35-23(6)26-16-27(34)19-29(18-26)40-28-12-10-25(11-13-30(37)38)24(9-2)17-28/h8,10,12,15-19,23H,1,3,9,11,13-14H2,2,4-7H3,(H,35,39)(H,37,38)/b21-15+,31-22-
InChIKeyADJYLDQDURJIGZ-MHMSRHEJSA-N
XLogP7.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058657
3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 58853803
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058784
2-ethenyl-3-[(E)-2-fluoroprop-1-enyl]-2,4-dimethyl-1,3-dihydropyrrole-5-carbaldehyde;3-[4-[3-fluoro-5-[(1S)-1-(methylamino)ethyl]phenoxy]-2-methylphenyl]propanoic acid
CID 143058695
3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
CID 143058664
3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 69115015
3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853748
3-[4-[3-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853620
3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
3-[2-ethyl-4-[(5-fluorospiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl)methoxy]phenyl]propanoic acid
CID 58566695
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
CID 143007439

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid (CID 143058694) is 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid is C=CCN(C)/C(C(=O)NC(C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(CC)c2)c1)=C(/C)C(=C)/C=C(\C)F.
What is the InChIKey of 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
The InChIKey is ADJYLDQDURJIGZ-MHMSRHEJSA-N. The full InChI is InChI=1S/C32H38F2N2O4/c1-8-14-36(7)31(22(5)20(3)15-21(4)33)32(39)35-23(6)26-16-27(34)19-29(18-26)40-28-12-10-25(11-13-30(37)38)24(9-2)17-28/h8,10,12,15-19,23H,1,3,9,11,13-14H2,2,4-7H3,(H,35,39)(H,37,38)/b21-15+,31-22-.
What are the key properties of 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid has a molecular weight of 552.66 g/mol, XLogP of 7.20, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 143058694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).