ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate

C30H29ClF4O6S — CID 123209802

IUPACethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1
InChIInChI=1S/C30H29ClF4O6S/c1-4-39-28(36)29(2,3)16-20-15-27(42(37,38)21-8-5-7-18(13-21)30(33,34)35)22-14-19(11-12-26(22)41-20)40-17-23-24(31)9-6-10-25(23)32/h5-14,20,27H,4,15-17H2,1-3H3
InChIKeyJUQASBPBAMIGAY-UHFFFAOYSA-N
MW629.07 g/mol
LogP7.72
Rot. Bonds9

About ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate

ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate (PubChem CID 123209802) has the molecular formula C30H29ClF4O6S and a molecular weight of 629.07 g/mol. Its IUPAC name is ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate
PubChem CID123209802
Molecular FormulaC30H29ClF4O6S
Molecular Weight629.07 g/mol
Exact Mass628.13
IUPAC Nameethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1
InChIInChI=1S/C30H29ClF4O6S/c1-4-39-28(36)29(2,3)16-20-15-27(42(37,38)21-8-5-7-18(13-21)30(33,34)35)22-14-19(11-12-26(22)41-20)40-17-23-24(31)9-6-10-25(23)32/h5-14,20,27H,4,15-17H2,1-3H3
InChIKeyJUQASBPBAMIGAY-UHFFFAOYSA-N
XLogP7.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6Ar,7r,10as)-methyl-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromene-7-carboxylate
CID 58950020
(4r)-3-(4-(4-Chlorophenylsulfonyl)-5,8-difluorochroman-3-yl)-4-methyltetrahydro-2h-pyran-2-one
CID 129823404
(6Ar,7r,8r,10as)-methyl-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-8-methyl-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]-chromene-7-carboxylate
CID 129823429
t-Butyl-2-((3s,4r)-4-(4-chlorophenylsulfonyl)-5,8-difluoro-chroman-3-yl)acetate
CID 129823438
Methyl-5-(benzyloxy)-2-(4-(4-chlorophenylsulfonyl)-5,8-difluorochroman-3-yl)-2-methylpentanoate
CID 129823443
3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxan-2-one
CID 58445379
methyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
CID 58950106
tert-butyl (7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene-7-carboxylate
CID 58950109
1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one
CID 58950270
methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate
CID 58950543
4-Benzyloxy-1-[4-(4-chloro-benzenesulfonyl)-5,8-difluoro-chroman-3-yl]-butan-2-one
CID 67006344
3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one
CID 118478855

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate (CID 123209802) is ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1.
What is the InChIKey of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?
The InChIKey is JUQASBPBAMIGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF4O6S/c1-4-39-28(36)29(2,3)16-20-15-27(42(37,38)21-8-5-7-18(13-21)30(33,34)35)22-14-19(11-12-26(22)41-20)40-17-23-24(31)9-6-10-25(23)32/h5-14,20,27H,4,15-17H2,1-3H3.
What are the key properties of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate has a molecular weight of 629.07 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 123209802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).