3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid

C28H27ClF2O7S — CID 123683160

IUPAC3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc(S(=O)(=O)C2CC(CC(C)(C)C(=O)O)Oc3ccc(OCc4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C28H27ClF2O7S/c1-28(2,27(32)33)14-17-12-26(39(34,35)18-8-9-23(31)25(13-18)36-3)19-11-16(7-10-24(19)38-17)37-15-20-21(29)5-4-6-22(20)30/h4-11,13,17,26H,12,14-15H2,1-3H3,(H,32,33)
InChIKeyBYIPWKMOPAGFGJ-UHFFFAOYSA-N
MW581.03 g/mol
LogP6.37
Rot. Bonds9

About 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid

3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 123683160) has the molecular formula C28H27ClF2O7S and a molecular weight of 581.03 g/mol. Its IUPAC name is 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid
PubChem CID123683160
Molecular FormulaC28H27ClF2O7S
Molecular Weight581.03 g/mol
Exact Mass580.11
IUPAC Name3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc(S(=O)(=O)C2CC(CC(C)(C)C(=O)O)Oc3ccc(OCc4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C28H27ClF2O7S/c1-28(2,27(32)33)14-17-12-26(39(34,35)18-8-9-23(31)25(13-18)36-3)19-11-16(7-10-24(19)38-17)37-15-20-21(29)5-4-6-22(20)30/h4-11,13,17,26H,12,14-15H2,1-3H3,(H,32,33)
InChIKeyBYIPWKMOPAGFGJ-UHFFFAOYSA-N
XLogP6.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid (CID 123683160) is 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid is COc1cc(S(=O)(=O)C2CC(CC(C)(C)C(=O)O)Oc3ccc(OCc4c(F)cccc4Cl)cc32)ccc1F.
What is the InChIKey of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is BYIPWKMOPAGFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2O7S/c1-28(2,27(32)33)14-17-12-26(39(34,35)18-8-9-23(31)25(13-18)36-3)19-11-16(7-10-24(19)38-17)37-15-20-21(29)5-4-6-22(20)30/h4-11,13,17,26H,12,14-15H2,1-3H3,(H,32,33).
What are the key properties of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid?
3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 581.03 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123683160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).