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

C37H30N2O10 — CID 146681724

IUPAC2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)C(=O)O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C37H30N2O10/c1-19(35(44)45)38-31(40)27-15-13-25(17-29(27)33(38)42)48-23-9-5-21(6-10-23)37(3,4)22-7-11-24(12-8-22)49-26-14-16-28-30(18-26)34(43)39(32(28)41)20(2)36(46)47/h5-20H,1-4H3,(H,44,45)(H,46,47)
InChIKeyWOZXCAXRLBHLTG-UHFFFAOYSA-N
MW662.65 g/mol
LogP5.74
Rot. Bonds10

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

2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 146681724) has the molecular formula C37H30N2O10 and a molecular weight of 662.65 g/mol. Its IUPAC name is 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID146681724
Molecular FormulaC37H30N2O10
Molecular Weight662.65 g/mol
Exact Mass662.19
IUPAC Name2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)C(=O)O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C37H30N2O10/c1-19(35(44)45)38-31(40)27-15-13-25(17-29(27)33(38)42)48-23-9-5-21(6-10-23)37(3,4)22-7-11-24(12-8-22)49-26-14-16-28-30(18-26)34(43)39(32(28)41)20(2)36(46)47/h5-20H,1-4H3,(H,44,45)(H,46,47)
InChIKeyWOZXCAXRLBHLTG-UHFFFAOYSA-N
XLogP5.74
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 146681724) is 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid is CC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(C(C)(C)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-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is WOZXCAXRLBHLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O10/c1-19(35(44)45)38-31(40)27-15-13-25(17-29(27)33(38)42)48-23-9-5-21(6-10-23)37(3,4)22-7-11-24(12-8-22)49-26-14-16-28-30(18-26)34(43)39(32(28)41)20(2)36(46)47/h5-20H,1-4H3,(H,44,45)(H,46,47).
What are the key properties of 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid?
2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 662.65 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-[4-[2-(1-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 146681724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).