(Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile

C28H17F3N2O — CID 18627193

IUPAC(Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(-n2c3ccccc3c3cc(/C=C(\C#N)c4ccc(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/C28H17F3N2O/c1-34-20-9-7-19(8-10-20)33-25-5-3-2-4-22(25)23-15-17(6-13-26(23)33)14-18(16-32)21-11-12-24(29)28(31)27(21)30/h2-15H,1H3/b18-14+
InChIKeyBEXSVVPNMYMVIG-NBVRZTHBSA-N
MW454.45 g/mol
LogP7.27
Rot. Bonds4

About (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile

(Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile (PubChem CID 18627193) has the molecular formula C28H17F3N2O and a molecular weight of 454.45 g/mol. Its IUPAC name is (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile
PubChem CID18627193
Molecular FormulaC28H17F3N2O
Molecular Weight454.45 g/mol
Exact Mass454.13
IUPAC Name(Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(-n2c3ccccc3c3cc(/C=C(\C#N)c4ccc(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/C28H17F3N2O/c1-34-20-9-7-19(8-10-20)33-25-5-3-2-4-22(25)23-15-17(6-13-26(23)33)14-18(16-32)21-11-12-24(29)28(31)27(21)30/h2-15H,1H3/b18-14+
InChIKeyBEXSVVPNMYMVIG-NBVRZTHBSA-N
XLogP7.27
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile (CID 18627193) is (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile is COc1ccc(-n2c3ccccc3c3cc(/C=C(\C#N)c4ccc(F)c(F)c4F)ccc32)cc1.
What is the InChIKey of (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile?
The InChIKey is BEXSVVPNMYMVIG-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H17F3N2O/c1-34-20-9-7-19(8-10-20)33-25-5-3-2-4-22(25)23-15-17(6-13-26(23)33)14-18(16-32)21-11-12-24(29)28(31)27(21)30/h2-15H,1H3/b18-14+.
What are the key properties of (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile?
(Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile has a molecular weight of 454.45 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[9-(4-methoxyphenyl)carbazol-3-yl]-2-(2,3,4-trifluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 18627193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).