2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid

C33H32N2O10 — CID 20733178

IUPAC2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
SMILESCC(C)(COc1ccc(NOCc2cc(O)ccc2C(=O)O)cc1)COc1ccc(NC(=O)c2cc(O)ccc2C(=O)O)cc1
InChIInChI=1S/C33H32N2O10/c1-33(2,18-43-25-9-3-21(4-10-25)34-30(38)29-16-24(37)8-14-28(29)32(41)42)19-44-26-11-5-22(6-12-26)35-45-17-20-15-23(36)7-13-27(20)31(39)40/h3-16,35-37H,17-19H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)
InChIKeyFIPWJTNWWIUQOQ-UHFFFAOYSA-N
MW616.62 g/mol
LogP5.77
Rot. Bonds14

About 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid

2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid (PubChem CID 20733178) has the molecular formula C33H32N2O10 and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
PubChem CID20733178
Molecular FormulaC33H32N2O10
Molecular Weight616.62 g/mol
Exact Mass616.21
IUPAC Name2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
SMILESCC(C)(COc1ccc(NOCc2cc(O)ccc2C(=O)O)cc1)COc1ccc(NC(=O)c2cc(O)ccc2C(=O)O)cc1
InChIInChI=1S/C33H32N2O10/c1-33(2,18-43-25-9-3-21(4-10-25)34-30(38)29-16-24(37)8-14-28(29)32(41)42)19-44-26-11-5-22(6-12-26)35-45-17-20-15-23(36)7-13-27(20)31(39)40/h3-16,35-37H,17-19H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)
InChIKeyFIPWJTNWWIUQOQ-UHFFFAOYSA-N
XLogP5.77
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 55.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid (CID 20733178) is 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid is CC(C)(COc1ccc(NOCc2cc(O)ccc2C(=O)O)cc1)COc1ccc(NC(=O)c2cc(O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?
The InChIKey is FIPWJTNWWIUQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O10/c1-33(2,18-43-25-9-3-21(4-10-25)34-30(38)29-16-24(37)8-14-28(29)32(41)42)19-44-26-11-5-22(6-12-26)35-45-17-20-15-23(36)7-13-27(20)31(39)40/h3-16,35-37H,17-19H2,1-2H3,(H,34,38)(H,39,40)(H,41,42).
What are the key properties of 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?
2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid has a molecular weight of 616.62 g/mol, XLogP of 5.77, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 20733178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).