2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid

C43H36N2O10 — CID 20733216

IUPAC2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid
SMILESCC(C)(c1ccc(Oc2ccc(NOCc3ccc(O)cc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccc(O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C43H36N2O10/c1-43(2,27-4-14-33(15-5-27)54-35-18-8-29(9-19-35)44-40(48)37-22-13-32(47)24-39(37)42(51)52)28-6-16-34(17-7-28)55-36-20-10-30(11-21-36)45-53-25-26-3-12-31(46)23-38(26)41(49)50/h3-24,45-47H,25H2,1-2H3,(H,44,48)(H,49,50)(H,51,52)
InChIKeyPFQOBROWUIEQRZ-UHFFFAOYSA-N
MW740.76 g/mol
LogP9.20
Rot. Bonds14

About 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid

2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid (PubChem CID 20733216) has the molecular formula C43H36N2O10 and a molecular weight of 740.76 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid
PubChem CID20733216
Molecular FormulaC43H36N2O10
Molecular Weight740.76 g/mol
Exact Mass740.24
IUPAC Name2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid
SMILESCC(C)(c1ccc(Oc2ccc(NOCc3ccc(O)cc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccc(O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C43H36N2O10/c1-43(2,27-4-14-33(15-5-27)54-35-18-8-29(9-19-35)44-40(48)37-22-13-32(47)24-39(37)42(51)52)28-6-16-34(17-7-28)55-36-20-10-30(11-21-36)45-53-25-26-3-12-31(46)23-38(26)41(49)50/h3-24,45-47H,25H2,1-2H3,(H,44,48)(H,49,50)(H,51,52)
InChIKeyPFQOBROWUIEQRZ-UHFFFAOYSA-N
XLogP9.20
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 59.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid (CID 20733216) is 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid is CC(C)(c1ccc(Oc2ccc(NOCc3ccc(O)cc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccc(O)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid?
The InChIKey is PFQOBROWUIEQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2O10/c1-43(2,27-4-14-33(15-5-27)54-35-18-8-29(9-19-35)44-40(48)37-22-13-32(47)24-39(37)42(51)52)28-6-16-34(17-7-28)55-36-20-10-30(11-21-36)45-53-25-26-3-12-31(46)23-38(26)41(49)50/h3-24,45-47H,25H2,1-2H3,(H,44,48)(H,49,50)(H,51,52).
What are the key properties of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid?
2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid has a molecular weight of 740.76 g/mol, XLogP of 9.20, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 20733216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).