3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid

C25H17N3O8 — CID 175169890

IUPAC3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid
SMILESNC(=O)c1c(C(=O)O)c(O)cc(C(=O)O)c1-c1c(C(=O)O)ccc(-c2ccccc2)c1-c1cnc[nH]1
InChIInChI=1S/C25H17N3O8/c26-22(30)21-19(14(24(33)34)8-16(29)20(21)25(35)36)18-13(23(31)32)7-6-12(11-4-2-1-3-5-11)17(18)15-9-27-10-28-15/h1-10,29H,(H2,26,30)(H,27,28)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKRWSMMUBUXCKDN-UHFFFAOYSA-N
MW487.42 g/mol
LogP3.31
Rot. Bonds7

About 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid

3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid (PubChem CID 175169890) has the molecular formula C25H17N3O8 and a molecular weight of 487.42 g/mol. Its IUPAC name is 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid.

Molecular Properties

Compound Name3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid
PubChem CID175169890
Molecular FormulaC25H17N3O8
Molecular Weight487.42 g/mol
Exact Mass487.10
IUPAC Name3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid
SMILESNC(=O)c1c(C(=O)O)c(O)cc(C(=O)O)c1-c1c(C(=O)O)ccc(-c2ccccc2)c1-c1cnc[nH]1
InChIInChI=1S/C25H17N3O8/c26-22(30)21-19(14(24(33)34)8-16(29)20(21)25(35)36)18-13(23(31)32)7-6-12(11-4-2-1-3-5-11)17(18)15-9-27-10-28-15/h1-10,29H,(H2,26,30)(H,27,28)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKRWSMMUBUXCKDN-UHFFFAOYSA-N
XLogP3.31
TPSA203.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1H-imidazol-5-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 98773604
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
3-hydroxy-6-phenylbenzene-1,2-dicarboxamide
CID 68648251
3,6-dihydroxy-4-phenylphthalic acid
CID 175175774
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756
bis[2-(1H-imidazol-5-yl)phenyl]methanone
CID 118549351
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
5-phenyl-1H-imidazole;trifluoromethanesulfonic acid
CID 23116833
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
4-(1H-imidazol-5-yl)benzoic acid
CID 18617688
2-hydroxynaphthalene-1,4-dicarboxylic acid
CID 70121487
[2-(1H-imidazol-5-yl)phenyl]methanamine
CID 21023616

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid?
The IUPAC name of 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid (CID 175169890) is 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid.
What is the SMILES notation for 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid?
The canonical SMILES for 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid is NC(=O)c1c(C(=O)O)c(O)cc(C(=O)O)c1-c1c(C(=O)O)ccc(-c2ccccc2)c1-c1cnc[nH]1.
What is the InChIKey of 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid?
The InChIKey is KRWSMMUBUXCKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O8/c26-22(30)21-19(14(24(33)34)8-16(29)20(21)25(35)36)18-13(23(31)32)7-6-12(11-4-2-1-3-5-11)17(18)15-9-27-10-28-15/h1-10,29H,(H2,26,30)(H,27,28)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid?
3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid has a molecular weight of 487.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2-[6-carboxy-2-(1H-imidazol-5-yl)-3-phenylphenyl]-5-hydroxyterephthalic acid is sourced from PubChem (CID 175169890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).