4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid

C41H39NO10S2 — CID 175884522

IUPAC4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2cc(-c3cc(C)ccc3S(=O)(=O)O)c(C(=O)N3Cc4cccc(OC5CCOC5)c4C3)c(OCc3ccccc3)c2C)c1
InChIInChI=1S/C41H39NO10S2/c1-25-12-14-37(53(44,45)46)32(18-25)31-20-34(33-19-26(2)13-15-38(33)54(47,48)49)39(40(27(31)3)51-23-28-8-5-4-6-9-28)41(43)42-21-29-10-7-11-36(35(29)22-42)52-30-16-17-50-24-30/h4-15,18-20,30H,16-17,21-24H2,1-3H3,(H,44,45,46)(H,47,48,49)
InChIKeyYLGHGEPXLDQQMY-UHFFFAOYSA-N
MW769.89 g/mol
LogP7.34
Rot. Bonds10

About 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid

4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid (PubChem CID 175884522) has the molecular formula C41H39NO10S2 and a molecular weight of 769.89 g/mol. Its IUPAC name is 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid
PubChem CID175884522
Molecular FormulaC41H39NO10S2
Molecular Weight769.89 g/mol
Exact Mass769.20
IUPAC Name4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2cc(-c3cc(C)ccc3S(=O)(=O)O)c(C(=O)N3Cc4cccc(OC5CCOC5)c4C3)c(OCc3ccccc3)c2C)c1
InChIInChI=1S/C41H39NO10S2/c1-25-12-14-37(53(44,45)46)32(18-25)31-20-34(33-19-26(2)13-15-38(33)54(47,48)49)39(40(27(31)3)51-23-28-8-5-4-6-9-28)41(43)42-21-29-10-7-11-36(35(29)22-42)52-30-16-17-50-24-30/h4-15,18-20,30H,16-17,21-24H2,1-3H3,(H,44,45,46)(H,47,48,49)
InChIKeyYLGHGEPXLDQQMY-UHFFFAOYSA-N
XLogP7.34
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.89
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid
CID 175837800
2-[3-methoxy-2-methyl-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-5-(5-methyl-2-sulfophenyl)phenyl]-4-methylbenzenesulfonic acid
CID 175884559
3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
CID 166486123
[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486168
3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
CID 120551363
5-methyl-2-(oxolan-3-yloxy)benzenesulfonamide
CID 63557171
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486068
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485945
(3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505605
(3S)-6-methoxy-2-[2-[(3S)-oxolan-3-yl]oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505262
tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 166485944
1-(3-bromo-2-methylphenyl)-3-[2-[(3R)-oxolan-3-yl]oxyphenyl]urea
CID 96542046

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid (CID 175884522) is 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2cc(-c3cc(C)ccc3S(=O)(=O)O)c(C(=O)N3Cc4cccc(OC5CCOC5)c4C3)c(OCc3ccccc3)c2C)c1.
What is the InChIKey of 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid?
The InChIKey is YLGHGEPXLDQQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO10S2/c1-25-12-14-37(53(44,45)46)32(18-25)31-20-34(33-19-26(2)13-15-38(33)54(47,48)49)39(40(27(31)3)51-23-28-8-5-4-6-9-28)41(43)42-21-29-10-7-11-36(35(29)22-42)52-30-16-17-50-24-30/h4-15,18-20,30H,16-17,21-24H2,1-3H3,(H,44,45,46)(H,47,48,49).
What are the key properties of 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid?
4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid has a molecular weight of 769.89 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-methyl-5-(5-methyl-2-sulfophenyl)-4-[4-(oxolan-3-yloxy)-1,3-dihydroisoindole-2-carbonyl]-3-phenylmethoxyphenyl]benzenesulfonic acid is sourced from PubChem (CID 175884522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).