2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid

C37H31NO9S2 — CID 175837800

IUPAC2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2cc(OCc3ccccc3)c(C(=O)N3Cc4cccc(C=O)c4C3)c(-c3cc(C)ccc3S(=O)(=O)O)c2)c1
InChIInChI=1S/C37H31NO9S2/c1-23-11-13-34(48(41,42)43)29(15-23)28-17-31(30-16-24(2)12-14-35(30)49(44,45)46)36(33(18-28)47-22-25-7-4-3-5-8-25)37(40)38-19-26-9-6-10-27(21-39)32(26)20-38/h3-18,21H,19-20,22H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKeyLTNBKZROMGPGKZ-UHFFFAOYSA-N
MW697.79 g/mol
LogP6.68
Rot. Bonds9

About 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid

2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid (PubChem CID 175837800) has the molecular formula C37H31NO9S2 and a molecular weight of 697.79 g/mol. Its IUPAC name is 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid
PubChem CID175837800
Molecular FormulaC37H31NO9S2
Molecular Weight697.79 g/mol
Exact Mass697.14
IUPAC Name2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2cc(OCc3ccccc3)c(C(=O)N3Cc4cccc(C=O)c4C3)c(-c3cc(C)ccc3S(=O)(=O)O)c2)c1
InChIInChI=1S/C37H31NO9S2/c1-23-11-13-34(48(41,42)43)29(15-23)28-17-31(30-16-24(2)12-14-35(30)49(44,45)46)36(33(18-28)47-22-25-7-4-3-5-8-25)37(40)38-19-26-9-6-10-27(21-39)32(26)20-38/h3-18,21H,19-20,22H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKeyLTNBKZROMGPGKZ-UHFFFAOYSA-N
XLogP6.68
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]acetamide
CID 175530870
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 46915346
tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 166485944
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
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-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid (CID 175837800) is 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2cc(OCc3ccccc3)c(C(=O)N3Cc4cccc(C=O)c4C3)c(-c3cc(C)ccc3S(=O)(=O)O)c2)c1.
What is the InChIKey of 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid?
The InChIKey is LTNBKZROMGPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO9S2/c1-23-11-13-34(48(41,42)43)29(15-23)28-17-31(30-16-24(2)12-14-35(30)49(44,45)46)36(33(18-28)47-22-25-7-4-3-5-8-25)37(40)38-19-26-9-6-10-27(21-39)32(26)20-38/h3-18,21H,19-20,22H2,1-2H3,(H,41,42,43)(H,44,45,46).
What are the key properties of 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid?
2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid has a molecular weight of 697.79 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-formyl-1,3-dihydroisoindole-2-carbonyl)-3-(5-methyl-2-sulfophenyl)-5-phenylmethoxyphenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175837800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).