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

C29H30ClF2NO6S — CID 118348715

IUPACmethyl 3-[(3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C29H30ClF2NO6S/c1-29(2,28(34)38-4)15-18-12-19-8-9-20(39-17-22-23(30)6-5-7-24(22)31)13-26(19)33(16-18)40(35,36)21-10-11-25(32)27(14-21)37-3/h5-11,13-14,18H,12,15-17H2,1-4H3/t18-/m0/s1
InChIKeyHMXUZCGEEOEHFX-SFHVURJKSA-N
MW594.08 g/mol
LogP6.16
Rot. Bonds9

About 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

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 (PubChem CID 118348715) has the molecular formula C29H30ClF2NO6S and a molecular weight of 594.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[(3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
PubChem CID118348715
Molecular FormulaC29H30ClF2NO6S
Molecular Weight594.08 g/mol
Exact Mass593.15
IUPAC Namemethyl 3-[(3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C29H30ClF2NO6S/c1-29(2,28(34)38-4)15-18-12-19-8-9-20(39-17-22-23(30)6-5-7-24(22)31)13-26(19)33(16-18)40(35,36)21-10-11-25(32)27(14-21)37-3/h5-11,13-14,18H,12,15-17H2,1-4H3/t18-/m0/s1
InChIKeyHMXUZCGEEOEHFX-SFHVURJKSA-N
XLogP6.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.08
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
CID 129293335
7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 118343214
(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 126662519
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(1-ethoxyethenyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 123286736
N-[[(2R,3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-1-en-2-amine
CID 144958350
(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
ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate
CID 118343235
7-[(2-chloro-6-fluorophenyl)methoxy]-3-ethyl-1-(3-methoxy-4-methylphenyl)sulfonyl-2-methyl-2H-quinoline
CID 123469627
4-[(2-chloro-6-fluorophenyl)methoxy]-2-methoxybenzaldehyde
CID 11289413
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633236
N-[5-[(2-chloro-6-fluorophenyl)methoxy]-2-formylphenyl]-3-methoxy-4-methylbenzenesulfonamide
CID 123193467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)(C)C[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(F)c(OC)c2)C1.
What is the InChIKey of 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?
The InChIKey is HMXUZCGEEOEHFX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30ClF2NO6S/c1-29(2,28(34)38-4)15-18-12-19-8-9-20(39-17-22-23(30)6-5-7-24(22)31)13-26(19)33(16-18)40(35,36)21-10-11-25(32)27(14-21)37-3/h5-11,13-14,18H,12,15-17H2,1-4H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.08 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118348715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).