(E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal

C22H16F3NO — CID 11291558

IUPAC(E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal
SMILESO=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO/c23-22(24,25)16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)26-21(15-7-8-15)18(20)5-3-13-27/h1-6,9-13,15H,7-8H2/b5-3+
InChIKeyIZEBFWMIDKZXHT-HWKANZROSA-N
MW367.37 g/mol
LogP6.01
Rot. Bonds4

About (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal

(E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal (PubChem CID 11291558) has the molecular formula C22H16F3NO and a molecular weight of 367.37 g/mol. Its IUPAC name is (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal
PubChem CID11291558
Molecular FormulaC22H16F3NO
Molecular Weight367.37 g/mol
Exact Mass367.12
IUPAC Name(E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal
SMILESO=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO/c23-22(24,25)16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)26-21(15-7-8-15)18(20)5-3-13-27/h1-6,9-13,15H,7-8H2/b5-3+
InChIKeyIZEBFWMIDKZXHT-HWKANZROSA-N
XLogP6.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal?
The IUPAC name of (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal (CID 11291558) is (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal?
The canonical SMILES for (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal is O=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal?
The InChIKey is IZEBFWMIDKZXHT-HWKANZROSA-N. The full InChI is InChI=1S/C22H16F3NO/c23-22(24,25)16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)26-21(15-7-8-15)18(20)5-3-13-27/h1-6,9-13,15H,7-8H2/b5-3+.
What are the key properties of (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal?
(E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal has a molecular weight of 367.37 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]prop-2-enal is sourced from PubChem (CID 11291558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).