2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid

C23H22N4O8 — CID 146486864

IUPAC2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid
SMILESCN(C)CCOC(=O)c1cc(-c2cnc[nH]2)ccc1NC(=O)c1cc(C(=O)O)c(O)cc1C(=O)O
InChIInChI=1S/C23H22N4O8/c1-27(2)5-6-35-23(34)15-7-12(18-10-24-11-25-18)3-4-17(15)26-20(29)13-8-16(22(32)33)19(28)9-14(13)21(30)31/h3-4,7-11,28H,5-6H2,1-2H3,(H,24,25)(H,26,29)(H,30,31)(H,32,33)
InChIKeyLQYGVFYOVNLQCS-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.15
Rot. Bonds9

About 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid

2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid (PubChem CID 146486864) has the molecular formula C23H22N4O8 and a molecular weight of 482.45 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid
PubChem CID146486864
Molecular FormulaC23H22N4O8
Molecular Weight482.45 g/mol
Exact Mass482.14
IUPAC Name2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid
SMILESCN(C)CCOC(=O)c1cc(-c2cnc[nH]2)ccc1NC(=O)c1cc(C(=O)O)c(O)cc1C(=O)O
InChIInChI=1S/C23H22N4O8/c1-27(2)5-6-35-23(34)15-7-12(18-10-24-11-25-18)3-4-17(15)26-20(29)13-8-16(22(32)33)19(28)9-14(13)21(30)31/h3-4,7-11,28H,5-6H2,1-2H3,(H,24,25)(H,26,29)(H,30,31)(H,32,33)
InChIKeyLQYGVFYOVNLQCS-UHFFFAOYSA-N
XLogP2.15
TPSA182.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid (CID 146486864) is 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid is CN(C)CCOC(=O)c1cc(-c2cnc[nH]2)ccc1NC(=O)c1cc(C(=O)O)c(O)cc1C(=O)O.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid?
The InChIKey is LQYGVFYOVNLQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O8/c1-27(2)5-6-35-23(34)15-7-12(18-10-24-11-25-18)3-4-17(15)26-20(29)13-8-16(22(32)33)19(28)9-14(13)21(30)31/h3-4,7-11,28H,5-6H2,1-2H3,(H,24,25)(H,26,29)(H,30,31)(H,32,33).
What are the key properties of 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid?
2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid has a molecular weight of 482.45 g/mol, XLogP of 2.15, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethoxycarbonyl]-4-(1H-imidazol-5-yl)phenyl]carbamoyl]-5-hydroxyterephthalic acid is sourced from PubChem (CID 146486864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).