2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid

C47H34N2O10 — CID 146681737

IUPAC2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)C(=O)O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C47H34N2O10/c1-27(45(54)55)48-41(50)37-23-21-35(25-39(37)43(48)52)58-33-17-13-31(14-18-33)47(29-9-5-3-6-10-29,30-11-7-4-8-12-30)32-15-19-34(20-16-32)59-36-22-24-38-40(26-36)44(53)49(42(38)51)28(2)46(56)57/h3-28H,1-2H3,(H,54,55)(H,56,57)
InChIKeyIYWDRKCYYPZOJK-UHFFFAOYSA-N
MW786.79 g/mol
LogP7.79
Rot. Bonds12

About 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid

2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 146681737) has the molecular formula C47H34N2O10 and a molecular weight of 786.79 g/mol. Its IUPAC name is 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID146681737
Molecular FormulaC47H34N2O10
Molecular Weight786.79 g/mol
Exact Mass786.22
IUPAC Name2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)C(=O)O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C47H34N2O10/c1-27(45(54)55)48-41(50)37-23-21-35(25-39(37)43(48)52)58-33-17-13-31(14-18-33)47(29-9-5-3-6-10-29,30-11-7-4-8-12-30)32-15-19-34(20-16-32)59-36-22-24-38-40(26-36)44(53)49(42(38)51)28(2)46(56)57/h3-28H,1-2H3,(H,54,55)(H,56,57)
InChIKeyIYWDRKCYYPZOJK-UHFFFAOYSA-N
XLogP7.79
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.79
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
[5-(4-methylphenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetic acid
CID 753410
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
CID 53390519
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553
2-{5-[2-(Carboxymethyl)-1,3-dioxobenzo[c]azolin-5-yloxy]-1,3-dioxobenzo[c]azol in-2-yl}acetic acid
CID 3147210
3-{5-[2-(2-Carboxy-ethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yloxy]-1,3-dioxo-1,3-dihydro-isoindol-2-yl}-propionic acid
CID 3130477
(4-{[2-(carboxymethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
CID 3988696
4-(5-Methoxy-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-2-{1-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-cyclohexylmethyl}-butyric acid
CID 44293116
4-(1,3-Dioxo-5-propoxy-1,3-dihydro-isoindol-2-yl)-2-{1-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-cyclohexylmethyl}-butyric acid
CID 44293739
[5-(3,4-dimethylphenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetic acid
CID 709934
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-(2-hydroxyethyl)-
CID 1160301
1H-Isoindole-1,3(2H)-dione, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[2-methyl-
CID 108585

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 146681737) is 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid is CC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)C(=O)O)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is IYWDRKCYYPZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O10/c1-27(45(54)55)48-41(50)37-23-21-35(25-39(37)43(48)52)58-33-17-13-31(14-18-33)47(29-9-5-3-6-10-29,30-11-7-4-8-12-30)32-15-19-34(20-16-32)59-36-22-24-38-40(26-36)44(53)49(42(38)51)28(2)46(56)57/h3-28H,1-2H3,(H,54,55)(H,56,57).
What are the key properties of 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 786.79 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 146681737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).