1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

C22H25N3O4 — CID 19384444

IUPAC1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
SMILESCCCCc1ncc(COC(C)=O)n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIInChI=1S/C22H25N3O4/c1-3-4-7-21-23-13-19(15-29-16(2)26)25(21)14-17-8-10-18(11-9-17)24-12-5-6-20(24)22(27)28/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,27,28)
InChIKeySQNAABZPAKKGQO-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.83
Rot. Bonds9

About 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (PubChem CID 19384444) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
PubChem CID19384444
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
SMILESCCCCc1ncc(COC(C)=O)n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIInChI=1S/C22H25N3O4/c1-3-4-7-21-23-13-19(15-29-16(2)26)25(21)14-17-8-10-18(11-9-17)24-12-5-6-20(24)22(27)28/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,27,28)
InChIKeySQNAABZPAKKGQO-UHFFFAOYSA-N
XLogP3.83
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (CID 19384444) is 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is CCCCc1ncc(COC(C)=O)n1Cc1ccc(-n2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is SQNAABZPAKKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-4-7-21-23-13-19(15-29-16(2)26)25(21)14-17-8-10-18(11-9-17)24-12-5-6-20(24)22(27)28/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(acetyloxymethyl)-2-butylimidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 19384444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).