ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate

C27H30FNO6S — CID 123541555

IUPACethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate
SMILESC=CC1=CCCC1Oc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(OC)c1)C(C)C(C(=O)OCC)C2
InChIInChI=1S/C27H30FNO6S/c1-5-18-8-7-9-25(18)35-20-11-10-19-14-22(27(30)34-6-2)17(3)29(24(19)15-20)36(31,32)21-12-13-23(28)26(16-21)33-4/h5,8,10-13,15-17,22,25H,1,6-7,9,14H2,2-4H3
InChIKeyVEKFBRYLPAKUKT-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.81
Rot. Bonds8

About ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate

ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate (PubChem CID 123541555) has the molecular formula C27H30FNO6S and a molecular weight of 515.60 g/mol. Its IUPAC name is ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate
PubChem CID123541555
Molecular FormulaC27H30FNO6S
Molecular Weight515.60 g/mol
Exact Mass515.18
IUPAC Nameethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate
SMILESC=CC1=CCCC1Oc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(OC)c1)C(C)C(C(=O)OCC)C2
InChIInChI=1S/C27H30FNO6S/c1-5-18-8-7-9-25(18)35-20-11-10-19-14-22(27(30)34-6-2)17(3)29(24(19)15-20)36(31,32)21-12-13-23(28)26(16-21)33-4/h5,8,10-13,15-17,22,25H,1,6-7,9,14H2,2-4H3
InChIKeyVEKFBRYLPAKUKT-UHFFFAOYSA-N
XLogP4.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 123286736
1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 118343239
(2R)-7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 144958651
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 123668244
1-(3-ethoxy-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 934597
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
methyl 3-[(3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
CID 118348715
trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118124355
(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 144958604
(2S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429154

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate (CID 123541555) is ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate is C=CC1=CCCC1Oc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(OC)c1)C(C)C(C(=O)OCC)C2.
What is the InChIKey of ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate?
The InChIKey is VEKFBRYLPAKUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO6S/c1-5-18-8-7-9-25(18)35-20-11-10-19-14-22(27(30)34-6-2)17(3)29(24(19)15-20)36(31,32)21-12-13-23(28)26(16-21)33-4/h5,8,10-13,15-17,22,25H,1,6-7,9,14H2,2-4H3.
What are the key properties of ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate?
ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-ethenylcyclopent-2-en-1-yl)oxy-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 123541555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).