(E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid

C33H24F4N2O2S — CID 142314881

IUPAC(E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCc1cc2c(cc1N(c1ccccc1)c1ccc(C(F)(F)F)cc1)sc1c(F)c(/C=C(\C#N)C(=O)O)ccc12
InChIInChI=1S/C33H24F4N2O2S/c1-2-3-7-20-17-27-26-15-10-21(16-22(19-38)32(40)41)30(34)31(26)42-29(27)18-28(20)39(24-8-5-4-6-9-24)25-13-11-23(12-14-25)33(35,36)37/h4-6,8-18H,2-3,7H2,1H3,(H,40,41)/b22-16+
InChIKeyNNUQRKLQFSDLGN-CJLVFECKSA-N
MW588.63 g/mol
LogP10.02
Rot. Bonds8

About (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 142314881) has the molecular formula C33H24F4N2O2S and a molecular weight of 588.63 g/mol. Its IUPAC name is (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID142314881
Molecular FormulaC33H24F4N2O2S
Molecular Weight588.63 g/mol
Exact Mass588.15
IUPAC Name(E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCc1cc2c(cc1N(c1ccccc1)c1ccc(C(F)(F)F)cc1)sc1c(F)c(/C=C(\C#N)C(=O)O)ccc12
InChIInChI=1S/C33H24F4N2O2S/c1-2-3-7-20-17-27-26-15-10-21(16-22(19-38)32(40)41)30(34)31(26)42-29(27)18-28(20)39(24-8-5-4-6-9-24)25-13-11-23(12-14-25)33(35,36)37/h4-6,8-18H,2-3,7H2,1H3,(H,40,41)/b22-16+
InChIKeyNNUQRKLQFSDLGN-CJLVFECKSA-N
XLogP10.02
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid (CID 142314881) is (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid is CCCCc1cc2c(cc1N(c1ccccc1)c1ccc(C(F)(F)F)cc1)sc1c(F)c(/C=C(\C#N)C(=O)O)ccc12.
What is the InChIKey of (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is NNUQRKLQFSDLGN-CJLVFECKSA-N. The full InChI is InChI=1S/C33H24F4N2O2S/c1-2-3-7-20-17-27-26-15-10-21(16-22(19-38)32(40)41)30(34)31(26)42-29(27)18-28(20)39(24-8-5-4-6-9-24)25-13-11-23(12-14-25)33(35,36)37/h4-6,8-18H,2-3,7H2,1H3,(H,40,41)/b22-16+.
What are the key properties of (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 588.63 g/mol, XLogP of 10.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[8-butyl-4-fluoro-7-(N-[4-(trifluoromethyl)phenyl]anilino)dibenzothiophen-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 142314881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).