1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one

C21H21ClFNO — CID 144958523

IUPAC1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one
SMILESCC(=O)CC1CNc2ccc(/C=C(\C)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C21H21ClFNO/c1-13(21-18(22)4-3-5-19(21)23)8-15-6-7-20-17(10-15)11-16(12-24-20)9-14(2)25/h3-8,10,16,24H,9,11-12H2,1-2H3/b13-8+
InChIKeyQHYJCECXIAQCIJ-MDWZMJQESA-N
MW357.86 g/mol
LogP5.60
Rot. Bonds4

About 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one

1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one (PubChem CID 144958523) has the molecular formula C21H21ClFNO and a molecular weight of 357.86 g/mol. Its IUPAC name is 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one
PubChem CID144958523
Molecular FormulaC21H21ClFNO
Molecular Weight357.86 g/mol
Exact Mass357.13
IUPAC Name1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one
SMILESCC(=O)CC1CNc2ccc(/C=C(\C)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C21H21ClFNO/c1-13(21-18(22)4-3-5-19(21)23)8-15-6-7-20-17(10-15)11-16(12-24-20)9-14(2)25/h3-8,10,16,24H,9,11-12H2,1-2H3/b13-8+
InChIKeyQHYJCECXIAQCIJ-MDWZMJQESA-N
XLogP5.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.86
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 144958312
ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 118348712
(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 161034028
2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
CID 126662229
1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 129306929
N-[(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]ethanamine
CID 105482686
(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 129293327
4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol
CID 144958484
7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 118348713
methyl 3-[(2S)-6-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]prop-1-enyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 129306822
ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate
CID 135251085
3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-hydroxy-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 160998137

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one?
The IUPAC name of 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one (CID 144958523) is 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one is CC(=O)CC1CNc2ccc(/C=C(\C)c3c(F)cccc3Cl)cc2C1.
What is the InChIKey of 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one?
The InChIKey is QHYJCECXIAQCIJ-MDWZMJQESA-N. The full InChI is InChI=1S/C21H21ClFNO/c1-13(21-18(22)4-3-5-19(21)23)8-15-6-7-20-17(10-15)11-16(12-24-20)9-14(2)25/h3-8,10,16,24H,9,11-12H2,1-2H3/b13-8+.
What are the key properties of 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one?
1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one has a molecular weight of 357.86 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one is sourced from PubChem (CID 144958523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).