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

C27H18F3NO3 — CID 6479610

IUPAC4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(/C=C/c4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIInChI=1S/C27H18F3NO3/c28-27(29,30)22-6-1-3-17(15-22)7-8-18-4-2-5-21-16-23(13-14-24(18)21)31-25(32)19-9-11-20(12-10-19)26(33)34/h1-16H,(H,31,32)(H,33,34)/b8-7+
InChIKeyUCWOIKLFXNCPMM-BQYQJAHWSA-N
MW461.44 g/mol
LogP6.98
Rot. Bonds5

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

4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 6479610) has the molecular formula C27H18F3NO3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID6479610
Molecular FormulaC27H18F3NO3
Molecular Weight461.44 g/mol
Exact Mass461.12
IUPAC Name4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(/C=C/c4cccc(C(F)(F)F)c4)cccc3c2)cc1
InChIInChI=1S/C27H18F3NO3/c28-27(29,30)22-6-1-3-17(15-22)7-8-18-4-2-5-21-16-23(13-14-24(18)21)31-25(32)19-9-11-20(12-10-19)26(33)34/h1-16H,(H,31,32)(H,33,34)/b8-7+
InChIKeyUCWOIKLFXNCPMM-BQYQJAHWSA-N
XLogP6.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.98
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]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid (CID 6479610) is 4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(/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]carbamoyl]benzoic acid?
The InChIKey is UCWOIKLFXNCPMM-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H18F3NO3/c28-27(29,30)22-6-1-3-17(15-22)7-8-18-4-2-5-21-16-23(13-14-24(18)21)31-25(32)19-9-11-20(12-10-19)26(33)34/h1-16H,(H,31,32)(H,33,34)/b8-7+.
What are the key properties of 4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid has a molecular weight of 461.44 g/mol, XLogP of 6.98, 5 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]carbamoyl]benzoic acid is sourced from PubChem (CID 6479610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).