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

C21H16FNO — CID 87978246

IUPAC(E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal
SMILESO=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccccc1F
InChIInChI=1S/C21H16FNO/c22-18-9-3-1-6-15(18)20-16-7-2-4-10-19(16)23-21(14-11-12-14)17(20)8-5-13-24/h1-10,13-14H,11-12H2/b8-5+
InChIKeyYCMBBGQRWRXERA-VMPITWQZSA-N
MW317.36 g/mol
LogP5.13
Rot. Bonds4

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

(E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal (PubChem CID 87978246) has the molecular formula C21H16FNO and a molecular weight of 317.36 g/mol. Its IUPAC name is (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal
PubChem CID87978246
Molecular FormulaC21H16FNO
Molecular Weight317.36 g/mol
Exact Mass317.12
IUPAC Name(E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal
SMILESO=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccccc1F
InChIInChI=1S/C21H16FNO/c22-18-9-3-1-6-15(18)20-16-7-2-4-10-19(16)23-21(14-11-12-14)17(20)8-5-13-24/h1-10,13-14H,11-12H2/b8-5+
InChIKeyYCMBBGQRWRXERA-VMPITWQZSA-N
XLogP5.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.36
LogP ≤ 55.13
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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Related Compounds

9-Acridinecarboxaldehyde
CID 98663
4-methyl-2-[(Z)-2-phenylethenyl]quinoline
CID 5758227
4-(2-Quinolyl)but-3-en-2-one
CID 736420
2-[(E)-2-(2-fluorophenyl)ethenyl]quinoline
CID 5763302
4-Methyl-2-phenylquinoline
CID 20919
2-Benzylquinoline
CID 137191
6-Fluoroquinoline-2-carbaldehyde
CID 3159605
7-(3-Fluorophenyl)-2-methylquinoline
CID 44432661
2-[(E)-2-(2,6-difluorophenyl)ethenyl]quinoline
CID 6224185
2-(2-Fluorophenyl)-3-methylquinoline
CID 269180
4-methyl-2-[(E)-2-phenylethenyl]quinoline
CID 6144426
3-(Quinolin-2-YL)prop-2-enal
CID 6479252

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal?
The IUPAC name of (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal (CID 87978246) is (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal?
The canonical SMILES for (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal is O=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccccc1F.
What is the InChIKey of (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal?
The InChIKey is YCMBBGQRWRXERA-VMPITWQZSA-N. The full InChI is InChI=1S/C21H16FNO/c22-18-9-3-1-6-15(18)20-16-7-2-4-10-19(16)23-21(14-11-12-14)17(20)8-5-13-24/h1-10,13-14H,11-12H2/b8-5+.
What are the key properties of (E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal?
(E)-3-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]prop-2-enal has a molecular weight of 317.36 g/mol, XLogP of 5.13, 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-(2-fluorophenyl)quinolin-3-yl]prop-2-enal is sourced from PubChem (CID 87978246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).