(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid

C30H31ClN2O2S — CID 67780821

IUPAC(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C30H31ClN2O2S/c1-2-3-15-29-32-20-25(33(29)21-23-12-7-8-14-28(23)31)18-24(19-26-13-9-16-36-26)27(30(34)35)17-22-10-5-4-6-11-22/h4-14,16,18,20,27H,2-3,15,17,19,21H2,1H3,(H,34,35)/b24-18+
InChIKeyGTYCKLIVQLEJQI-HKOYGPOVSA-N
MW519.11 g/mol
LogP7.56
Rot. Bonds12

About (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid

(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid (PubChem CID 67780821) has the molecular formula C30H31ClN2O2S and a molecular weight of 519.11 g/mol. Its IUPAC name is (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
PubChem CID67780821
Molecular FormulaC30H31ClN2O2S
Molecular Weight519.11 g/mol
Exact Mass518.18
IUPAC Name(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C30H31ClN2O2S/c1-2-3-15-29-32-20-25(33(29)21-23-12-7-8-14-28(23)31)18-24(19-26-13-9-16-36-26)27(30(34)35)17-22-10-5-4-6-11-22/h4-14,16,18,20,27H,2-3,15,17,19,21H2,1H3,(H,34,35)/b24-18+
InChIKeyGTYCKLIVQLEJQI-HKOYGPOVSA-N
XLogP7.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid
CID 174332254
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
CID 142629939
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 70041240
1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole
CID 177484098
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid?
The IUPAC name of (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid (CID 67780821) is (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid.
What is the SMILES notation for (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid?
The canonical SMILES for (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid?
The InChIKey is GTYCKLIVQLEJQI-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H31ClN2O2S/c1-2-3-15-29-32-20-25(33(29)21-23-12-7-8-14-28(23)31)18-24(19-26-13-9-16-36-26)27(30(34)35)17-22-10-5-4-6-11-22/h4-14,16,18,20,27H,2-3,15,17,19,21H2,1H3,(H,34,35)/b24-18+.
What are the key properties of (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid?
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid has a molecular weight of 519.11 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid is sourced from PubChem (CID 67780821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).