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

C45H30N2O10 — CID 146681736

IUPAC2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(=O)O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C45H30N2O10/c48-39(49)25-46-41(52)35-21-19-33(23-37(35)43(46)54)56-31-15-11-29(12-16-31)45(27-7-3-1-4-8-27,28-9-5-2-6-10-28)30-13-17-32(18-14-30)57-34-20-22-36-38(24-34)44(55)47(42(36)53)26-40(50)51/h1-24H,25-26H2,(H,48,49)(H,50,51)
InChIKeyNIIOUPZCXIMHII-UHFFFAOYSA-N
MW758.74 g/mol
LogP7.02
Rot. Bonds12

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

2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 146681736) has the molecular formula C45H30N2O10 and a molecular weight of 758.74 g/mol. Its IUPAC name is 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID146681736
Molecular FormulaC45H30N2O10
Molecular Weight758.74 g/mol
Exact Mass758.19
IUPAC Name2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(=O)O)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C45H30N2O10/c48-39(49)25-46-41(52)35-21-19-33(23-37(35)43(46)54)56-31-15-11-29(12-16-31)45(27-7-3-1-4-8-27,28-9-5-2-6-10-28)30-13-17-32(18-14-30)57-34-20-22-36-38(24-34)44(55)47(42(36)53)26-40(50)51/h1-24H,25-26H2,(H,48,49)(H,50,51)
InChIKeyNIIOUPZCXIMHII-UHFFFAOYSA-N
XLogP7.02
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.74
LogP ≤ 57.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid (CID 146681736) is 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid is O=C(O)CN1C(=O)c2ccc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(=O)O)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is NIIOUPZCXIMHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O10/c48-39(49)25-46-41(52)35-21-19-33(23-37(35)43(46)54)56-31-15-11-29(12-16-31)45(27-7-3-1-4-8-27,28-9-5-2-6-10-28)30-13-17-32(18-14-30)57-34-20-22-36-38(24-34)44(55)47(42(36)53)26-40(50)51/h1-24H,25-26H2,(H,48,49)(H,50,51).
What are the key properties of 2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-[4-[[4-[2-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 758.74 g/mol, XLogP of 7.02, 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-(carboxymethyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]-diphenylmethyl]phenoxy]-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 146681736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).