2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C25H21ClN2O5 — CID 19955588

IUPAC2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2c(O)c(=O)c2=O)cc1
InChIInChI=1S/C25H21ClN2O5/c1-2-3-8-18-27-24(26)20(25(32)33)28(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19-21(29)23(31)22(19)30/h4-7,9-12,29H,2-3,8,13H2,1H3,(H,32,33)
InChIKeyRECAGVZLQXAEGZ-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.26
Rot. Bonds8

About 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 19955588) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID19955588
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2c(O)c(=O)c2=O)cc1
InChIInChI=1S/C25H21ClN2O5/c1-2-3-8-18-27-24(26)20(25(32)33)28(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19-21(29)23(31)22(19)30/h4-7,9-12,29H,2-3,8,13H2,1H3,(H,32,33)
InChIKeyRECAGVZLQXAEGZ-UHFFFAOYSA-N
XLogP4.26
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 95162353
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 173484752
3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 57402292
2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 67741948
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 19955588) is 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2c(O)c(=O)c2=O)cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is RECAGVZLQXAEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-2-3-8-18-27-24(26)20(25(32)33)28(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19-21(29)23(31)22(19)30/h4-7,9-12,29H,2-3,8,13H2,1H3,(H,32,33).
What are the key properties of 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 464.91 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 19955588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).