2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid

C31H24N4O7 — CID 57388018

IUPAC2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(OCC(O)COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C31H24N4O7/c36-21(15-41-22-7-1-17(2-8-22)28-32-24-11-5-19(30(37)38)13-26(24)34-28)16-42-23-9-3-18(4-10-23)29-33-25-12-6-20(31(39)40)14-27(25)35-29/h1-14,21,36H,15-16H2,(H,32,34)(H,33,35)(H,37,38)(H,39,40)
InChIKeyGBODXIMEGJFLQT-UHFFFAOYSA-N
MW564.55 g/mol
LogP4.99
Rot. Bonds10

About 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 57388018) has the molecular formula C31H24N4O7 and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID57388018
Molecular FormulaC31H24N4O7
Molecular Weight564.55 g/mol
Exact Mass564.16
IUPAC Name2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(OCC(O)COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C31H24N4O7/c36-21(15-41-22-7-1-17(2-8-22)28-32-24-11-5-19(30(37)38)13-26(24)34-28)16-42-23-9-3-18(4-10-23)29-33-25-12-6-20(31(39)40)14-27(25)35-29/h1-14,21,36H,15-16H2,(H,32,34)(H,33,35)(H,37,38)(H,39,40)
InChIKeyGBODXIMEGJFLQT-UHFFFAOYSA-N
XLogP4.99
TPSA170.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 57388018) is 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(OCC(O)COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is GBODXIMEGJFLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O7/c36-21(15-41-22-7-1-17(2-8-22)28-32-24-11-5-19(30(37)38)13-26(24)34-28)16-42-23-9-3-18(4-10-23)29-33-25-12-6-20(31(39)40)14-27(25)35-29/h1-14,21,36H,15-16H2,(H,32,34)(H,33,35)(H,37,38)(H,39,40).
What are the key properties of 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 564.55 g/mol, XLogP of 4.99, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 57388018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).