7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid

C28H29NO7S — CID 152617867

IUPAC7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
SMILESCC(C)Oc1cc(OCc2ccccc2)cc(S(=O)(=O)c2ccc3c(c2)OC2CN(C(=O)O)CCC32)c1
InChIInChI=1S/C28H29NO7S/c1-18(2)35-21-12-20(34-17-19-6-4-3-5-7-19)13-23(14-21)37(32,33)22-8-9-24-25-10-11-29(28(30)31)16-27(25)36-26(24)15-22/h3-9,12-15,18,25,27H,10-11,16-17H2,1-2H3,(H,30,31)
InChIKeyZAXAVNVAVKGBQJ-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.11
Rot. Bonds7

About 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid

7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid (PubChem CID 152617867) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
PubChem CID152617867
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
SMILESCC(C)Oc1cc(OCc2ccccc2)cc(S(=O)(=O)c2ccc3c(c2)OC2CN(C(=O)O)CCC32)c1
InChIInChI=1S/C28H29NO7S/c1-18(2)35-21-12-20(34-17-19-6-4-3-5-7-19)13-23(14-21)37(32,33)22-8-9-24-25-10-11-29(28(30)31)16-27(25)36-26(24)15-22/h3-9,12-15,18,25,27H,10-11,16-17H2,1-2H3,(H,30,31)
InChIKeyZAXAVNVAVKGBQJ-UHFFFAOYSA-N
XLogP5.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid with MolForge

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Related Compounds

7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
CID 123847582
(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
CID 140554013
4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylic acid
CID 22128556
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
(2R)-2-(4-phenylmethoxyphenyl)morpholine-4-carboxylic acid
CID 68617082
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 119517535
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methyl-5-phenylmethoxy-1-benzofuran-3-yl)methanone
CID 163379260

Frequently Asked Questions

What is the IUPAC name of 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid (CID 152617867) is 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid is CC(C)Oc1cc(OCc2ccccc2)cc(S(=O)(=O)c2ccc3c(c2)OC2CN(C(=O)O)CCC32)c1.
What is the InChIKey of 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is ZAXAVNVAVKGBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-18(2)35-21-12-20(34-17-19-6-4-3-5-7-19)13-23(14-21)37(32,33)22-8-9-24-25-10-11-29(28(30)31)16-27(25)36-26(24)15-22/h3-9,12-15,18,25,27H,10-11,16-17H2,1-2H3,(H,30,31).
What are the key properties of 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 523.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 152617867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).