2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid

C39H40ClNO7S — CID 175659279

IUPAC2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC[C@H]2O[C@H]1c1cc(Oc2cc(C)c(Cl)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C39H40ClNO7S/c1-24(2)33-20-29-22-41(49(44,45)32-13-10-28(11-14-32)27-8-6-5-7-9-27)17-16-35(29)48-39(33)34-21-30(12-15-36(34)46-23-37(42)43)47-31-18-25(3)38(40)26(4)19-31/h5-15,18-19,21,29,33,35,39H,1,16-17,20,22-23H2,2-4H3,(H,42,43)/t29-,33+,35-,39-/m1/s1
InChIKeyPVQFJUTWHFTXFS-MAMMWHARSA-N
MW702.27 g/mol
LogP8.61
Rot. Bonds10

About 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid

2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid (PubChem CID 175659279) has the molecular formula C39H40ClNO7S and a molecular weight of 702.27 g/mol. Its IUPAC name is 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid
PubChem CID175659279
Molecular FormulaC39H40ClNO7S
Molecular Weight702.27 g/mol
Exact Mass701.22
IUPAC Name2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC[C@H]2O[C@H]1c1cc(Oc2cc(C)c(Cl)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C39H40ClNO7S/c1-24(2)33-20-29-22-41(49(44,45)32-13-10-28(11-14-32)27-8-6-5-7-9-27)17-16-35(29)48-39(33)34-21-30(12-15-36(34)46-23-37(42)43)47-31-18-25(3)38(40)26(4)19-31/h5-15,18-19,21,29,33,35,39H,1,16-17,20,22-23H2,2-4H3,(H,42,43)/t29-,33+,35-,39-/m1/s1
InChIKeyPVQFJUTWHFTXFS-MAMMWHARSA-N
XLogP8.61
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.27
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(2S,3R,4aR,8aS)-6-[(4-phenoxyphenyl)methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 175661384
2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655428
2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(3,5-dimethylphenoxy)phenoxy]acetic acid
CID 175657158
2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 155988806
2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid
CID 175657563
2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175661322
2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 175659000
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide
CID 140523364
2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175655171
2-[2-[(2R,3S,5S,6R)-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 175658490
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108560767

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid (CID 175659279) is 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC[C@H]2O[C@H]1c1cc(Oc2cc(C)c(Cl)c(C)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid?
The InChIKey is PVQFJUTWHFTXFS-MAMMWHARSA-N. The full InChI is InChI=1S/C39H40ClNO7S/c1-24(2)33-20-29-22-41(49(44,45)32-13-10-28(11-14-32)27-8-6-5-7-9-27)17-16-35(29)48-39(33)34-21-30(12-15-36(34)46-23-37(42)43)47-31-18-25(3)38(40)26(4)19-31/h5-15,18-19,21,29,33,35,39H,1,16-17,20,22-23H2,2-4H3,(H,42,43)/t29-,33+,35-,39-/m1/s1.
What are the key properties of 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid?
2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid has a molecular weight of 702.27 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid is sourced from PubChem (CID 175659279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).