3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid

C54H52F2N2O8 — CID 158691615

IUPAC3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(O/C=C/C(=O)O)cc2)cc1)c1cccc(F)c1.CCCCC(=O)N(Cc1ccc(-c2ccc(OC=CC(=O)O)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/2C27H26FNO4/c2*1-2-3-7-26(30)29(24-6-4-5-23(28)18-24)19-20-8-10-21(11-9-20)22-12-14-25(15-13-22)33-17-16-27(31)32/h2*4-6,8-18H,2-3,7,19H2,1H3,(H,31,32)/b17-16+;
InChIKeyIGKMPEGPXVXUBS-CMBBICFISA-N
MW895.01 g/mol
LogP12.39
Rot. Bonds20

About 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid

3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid (PubChem CID 158691615) has the molecular formula C54H52F2N2O8 and a molecular weight of 895.01 g/mol. Its IUPAC name is 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid
PubChem CID158691615
Molecular FormulaC54H52F2N2O8
Molecular Weight895.01 g/mol
Exact Mass894.37
IUPAC Name3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(O/C=C/C(=O)O)cc2)cc1)c1cccc(F)c1.CCCCC(=O)N(Cc1ccc(-c2ccc(OC=CC(=O)O)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/2C27H26FNO4/c2*1-2-3-7-26(30)29(24-6-4-5-23(28)18-24)19-20-8-10-21(11-9-20)22-12-14-25(15-13-22)33-17-16-27(31)32/h2*4-6,8-18H,2-3,7,19H2,1H3,(H,31,32)/b17-16+;
InChIKeyIGKMPEGPXVXUBS-CMBBICFISA-N
XLogP12.39
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.01
LogP ≤ 512.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid with MolForge

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Related Compounds

4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
2-chloro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39442898
3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
CID 67800191
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
N-(3-cyano-5-fluorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848791
N-(3-fluorophenyl)-N-[[4-(4-hydroxyphenyl)phenyl]methyl]benzamide
CID 156654005
N-benzyl-N-(4-methoxyphenyl)hexanamide
CID 60594646
4-(4-acetylphenoxy)-N-ethyl-N-(3-fluorophenyl)butanamide
CID 112817531
diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
CID 101383040
N-ethyl-N-(3-fluorophenyl)-3-sulfanylpropanamide
CID 107027159
(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
CID 90875734
N-benzyl-N-methylpentanamide
CID 4629611

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid (CID 158691615) is 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid is CCCCC(=O)N(Cc1ccc(-c2ccc(O/C=C/C(=O)O)cc2)cc1)c1cccc(F)c1.CCCCC(=O)N(Cc1ccc(-c2ccc(OC=CC(=O)O)cc2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid?
The InChIKey is IGKMPEGPXVXUBS-CMBBICFISA-N. The full InChI is InChI=1S/2C27H26FNO4/c2*1-2-3-7-26(30)29(24-6-4-5-23(28)18-24)19-20-8-10-21(11-9-20)22-12-14-25(15-13-22)33-17-16-27(31)32/h2*4-6,8-18H,2-3,7,19H2,1H3,(H,31,32)/b17-16+;.
What are the key properties of 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid?
3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid has a molecular weight of 895.01 g/mol, XLogP of 12.39, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 158691615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).