2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C26H29ClN6O3 — CID 95162353

IUPAC2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn([C@H](C)OCC)n2)cc1
InChIInChI=1S/C26H29ClN6O3/c1-4-6-11-22-28-24(27)23(26(34)35)32(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-29-31-33(30-25)17(3)36-5-2/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeySGIUQEOBZRJBIB-KRWDZBQOSA-N
MW509.01 g/mol
LogP5.50
Rot. Bonds11

About 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 95162353) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID95162353
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn([C@H](C)OCC)n2)cc1
InChIInChI=1S/C26H29ClN6O3/c1-4-6-11-22-28-24(27)23(26(34)35)32(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-29-31-33(30-25)17(3)36-5-2/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeySGIUQEOBZRJBIB-KRWDZBQOSA-N
XLogP5.50
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-butyl-5-chloro-3-[[4-[2-[2-[1-[3-(dihydroxyamino)oxypropoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70324859
2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 143266350
2-butyl-5-chloro-3-[[4-[2-[2-[1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 143266565
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19955588
1-formyloxyethyl 2-butyl-5-chloro-3-[[4-[2-[2-[1-[[2-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143266414
(6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone
CID 22914907
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
propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24748496

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 95162353) is 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn([C@H](C)OCC)n2)cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is SGIUQEOBZRJBIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-4-6-11-22-28-24(27)23(26(34)35)32(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-29-31-33(30-25)17(3)36-5-2/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 509.01 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 95162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).