3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one

C21H20Cl2FNO2 — CID 160989894

IUPAC3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
SMILESC=CCO[C@H]1CC[C@@](F)(C(=O)CCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C21H20Cl2FNO2/c1-2-12-27-18-9-10-21(24,16-4-3-11-25-20(16)18)19(26)8-6-14-5-7-15(22)13-17(14)23/h2-5,7,11,13,18H,1,6,8-10,12H2/t18-,21-/m0/s1
InChIKeyTUMBXJANLZLDPD-RXVVDRJESA-N
MW408.30 g/mol
LogP5.79
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one (PubChem CID 160989894) has the molecular formula C21H20Cl2FNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
PubChem CID160989894
Molecular FormulaC21H20Cl2FNO2
Molecular Weight408.30 g/mol
Exact Mass407.09
IUPAC Name3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
SMILESC=CCO[C@H]1CC[C@@](F)(C(=O)CCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C21H20Cl2FNO2/c1-2-12-27-18-9-10-21(24,16-4-3-11-25-20(16)18)19(26)8-6-14-5-7-15(22)13-17(14)23/h2-5,7,11,13,18H,1,6,8-10,12H2/t18-,21-/m0/s1
InChIKeyTUMBXJANLZLDPD-RXVVDRJESA-N
XLogP5.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159218444
3-(4-chloro-2-fluorophenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 162075346
3-(2-chloro-4-methylphenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 159302986
3-(2-chloro-4,5-difluorophenyl)-1-[(5S,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 161192957
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one
CID 159721494
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-(2-hydroxyethylsulfanylmethyl)-6,7-dihydroquinolin-5-yl]propan-1-one
CID 159538376
2-chloro-N-[[(5S,8R)-5-[3-(2,4-dichlorophenyl)propanoyl]-5-fluoro-8-hydroxy-6,7-dihydroquinolin-8-yl]methyl]acetamide;methane
CID 161242049
N-[(2,4-dichloro-6-fluorophenyl)methyl]-5-fluoro-8-methoxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663855
N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide
CID 156663781
3-(2-chloro-6-methylphenyl)-1-[(5R,8R)-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
CID 162235498
(5R,8R)-N-[(4-chloro-2-fluorophenyl)methyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429405
(5S,8R)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-fluoro-8-hydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429452

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one (CID 160989894) is 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one is C=CCO[C@H]1CC[C@@](F)(C(=O)CCc2ccc(Cl)cc2Cl)c2cccnc21.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
The InChIKey is TUMBXJANLZLDPD-RXVVDRJESA-N. The full InChI is InChI=1S/C21H20Cl2FNO2/c1-2-12-27-18-9-10-21(24,16-4-3-11-25-20(16)18)19(26)8-6-14-5-7-15(22)13-17(14)23/h2-5,7,11,13,18H,1,6,8-10,12H2/t18-,21-/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one has a molecular weight of 408.30 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-prop-2-enoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one is sourced from PubChem (CID 160989894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).