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

C31H38F2N2O4 — CID 143058695

IUPAC2-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
SMILESC=CC1(C)NC(C=O)=C(C)C1/C=C(\C)F.CN[C@@H](C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C19H22FNO3.C12H16FNO/c1-12-8-17(6-4-14(12)5-7-19(22)23)24-18-10-15(13(2)21-3)9-16(20)11-18;1-5-12(4)10(6-8(2)13)9(3)11(7-15)14-12/h4,6,8-11,13,21H,5,7H2,1-3H3,(H,22,23);5-7,10,14H,1H2,2-4H3/b;8-6+/t13-;/m0./s1
InChIKeyUHAUVWOINUQJRP-YZRMDRAPSA-N
MW540.65 g/mol
LogP6.72
Rot. Bonds10

About 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

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 (PubChem CID 143058695) has the molecular formula C31H38F2N2O4 and a molecular weight of 540.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID143058695
Molecular FormulaC31H38F2N2O4
Molecular Weight540.65 g/mol
Exact Mass540.28
IUPAC Name2-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
SMILESC=CC1(C)NC(C=O)=C(C)C1/C=C(\C)F.CN[C@@H](C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1
InChIInChI=1S/C19H22FNO3.C12H16FNO/c1-12-8-17(6-4-14(12)5-7-19(22)23)24-18-10-15(13(2)21-3)9-16(20)11-18;1-5-12(4)10(6-8(2)13)9(3)11(7-15)14-12/h4,6,8-11,13,21H,5,7H2,1-3H3,(H,22,23);5-7,10,14H,1H2,2-4H3/b;8-6+/t13-;/m0./s1
InChIKeyUHAUVWOINUQJRP-YZRMDRAPSA-N
XLogP6.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

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
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-fluoro-5-[1-[(5-fluoro-3-methyl-1H-indole-2-carbonyl)amino]propyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853620
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-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058784
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-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 58853595
3-[4-[(Z)-3-methoxy-5-methyl-4-(methylideneamino)hex-3-en-2-yl]oxy-2-methylphenyl]propanoic acid
CID 142277169
3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 69115015
3-[4-[3-[1-[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]ethyl]phenoxy]-2-methylphenyl]propanoic acid
CID 69115921
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1(C)NC(C=O)=C(C)C1/C=C(\C)F.CN[C@@H](C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(C)c2)c1.
What is the InChIKey of 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?
The InChIKey is UHAUVWOINUQJRP-YZRMDRAPSA-N. The full InChI is InChI=1S/C19H22FNO3.C12H16FNO/c1-12-8-17(6-4-14(12)5-7-19(22)23)24-18-10-15(13(2)21-3)9-16(20)11-18;1-5-12(4)10(6-8(2)13)9(3)11(7-15)14-12/h4,6,8-11,13,21H,5,7H2,1-3H3,(H,22,23);5-7,10,14H,1H2,2-4H3/b;8-6+/t13-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 540.65 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143058695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).