4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid

C27H20F3NO2 — CID 6479611

IUPAC4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(/C=C/c4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIInChI=1S/C27H20F3NO2/c28-27(29,30)23-6-1-3-18(15-23)7-10-20-4-2-5-22-16-24(13-14-25(20)22)31-17-19-8-11-21(12-9-19)26(32)33/h1-16,31H,17H2,(H,32,33)/b10-7+
InChIKeyMSJLRXFOVGIHPD-JXMROGBWSA-N
MW447.46 g/mol
LogP7.34
Rot. Bonds6

About 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid

4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid (PubChem CID 6479611) has the molecular formula C27H20F3NO2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid
PubChem CID6479611
Molecular FormulaC27H20F3NO2
Molecular Weight447.46 g/mol
Exact Mass447.14
IUPAC Name4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(/C=C/c4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIInChI=1S/C27H20F3NO2/c28-27(29,30)23-6-1-3-18(15-23)7-10-20-4-2-5-22-16-24(13-14-25(20)22)31-17-19-8-11-21(12-9-19)26(32)33/h1-16,31H,17H2,(H,32,33)/b10-7+
InChIKeyMSJLRXFOVGIHPD-JXMROGBWSA-N
XLogP7.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid (CID 6479611) is 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc3c(/C=C/c4cccc(C(F)(F)F)c4)cccc3c2)cc1.
What is the InChIKey of 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
The InChIKey is MSJLRXFOVGIHPD-JXMROGBWSA-N. The full InChI is InChI=1S/C27H20F3NO2/c28-27(29,30)23-6-1-3-18(15-23)7-10-20-4-2-5-22-16-24(13-14-25(20)22)31-17-19-8-11-21(12-9-19)26(32)33/h1-16,31H,17H2,(H,32,33)/b10-7+.
What are the key properties of 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid?
4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid has a molecular weight of 447.46 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 6479611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).