2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid

C23H23ClN2O4 — CID 15698056

IUPAC2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23ClN2O4/c1-3-4-9-19-25-21(24)20(23(29)30-2)26(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)22(27)28/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,28)
InChIKeyRSILUKRAXKDBLW-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.08
Rot. Bonds8

About 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15698056) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID15698056
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23ClN2O4/c1-3-4-9-19-25-21(24)20(23(29)30-2)26(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)22(27)28/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,28)
InChIKeyRSILUKRAXKDBLW-UHFFFAOYSA-N
XLogP5.08
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 15698056) is 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is RSILUKRAXKDBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-3-4-9-19-25-21(24)20(23(29)30-2)26(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)22(27)28/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 426.90 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-chloro-5-methoxycarbonylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15698056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).