(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

C22H14ClF3N4O — CID 11532324

IUPAC(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(Cl)cc2)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H14ClF3N4O/c1-13-20(19(31)10-7-14-5-8-15(23)9-6-14)28-29-30(13)18-11-12-27-21-16(18)3-2-4-17(21)22(24,25)26/h2-12H,1H3/b10-7+
InChIKeyCRHOWRCLPIUCND-JXMROGBWSA-N
MW442.83 g/mol
LogP5.69
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (PubChem CID 11532324) has the molecular formula C22H14ClF3N4O and a molecular weight of 442.83 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
PubChem CID11532324
Molecular FormulaC22H14ClF3N4O
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC Name(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(Cl)cc2)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H14ClF3N4O/c1-13-20(19(31)10-7-14-5-8-15(23)9-6-14)28-29-30(13)18-11-12-27-21-16(18)3-2-4-17(21)22(24,25)26/h2-12H,1H3/b10-7+
InChIKeyCRHOWRCLPIUCND-JXMROGBWSA-N
XLogP5.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (CID 11532324) is (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(Cl)cc2)nnn1-c1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The InChIKey is CRHOWRCLPIUCND-JXMROGBWSA-N. The full InChI is InChI=1S/C22H14ClF3N4O/c1-13-20(19(31)10-7-14-5-8-15(23)9-6-14)28-29-30(13)18-11-12-27-21-16(18)3-2-4-17(21)22(24,25)26/h2-12H,1H3/b10-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one has a molecular weight of 442.83 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 11532324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).