methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate

C30H31ClN2O6 — CID 19434464

IUPACmethyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
SMILESCCCCc1nc(Cl)c(COCc2occc2C(=O)OC)n1Cc1ccc(-c2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C30H31ClN2O6/c1-4-5-11-27-32-28(31)25(18-38-19-26-23(14-15-39-26)29(34)36-2)33(27)17-20-12-13-22(21-9-7-6-8-10-21)24(16-20)30(35)37-3/h6-10,12-16H,4-5,11,17-19H2,1-3H3
InChIKeyJBILMNGEGOSWGQ-UHFFFAOYSA-N
MW551.04 g/mol
LogP6.48
Rot. Bonds12

About methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate

methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate (PubChem CID 19434464) has the molecular formula C30H31ClN2O6 and a molecular weight of 551.04 g/mol. Its IUPAC name is methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
PubChem CID19434464
Molecular FormulaC30H31ClN2O6
Molecular Weight551.04 g/mol
Exact Mass550.19
IUPAC Namemethyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
SMILESCCCCc1nc(Cl)c(COCc2occc2C(=O)OC)n1Cc1ccc(-c2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C30H31ClN2O6/c1-4-5-11-27-32-28(31)25(18-38-19-26-23(14-15-39-26)29(34)36-2)33(27)17-20-12-13-22(21-9-7-6-8-10-21)24(16-20)30(35)37-3/h6-10,12-16H,4-5,11,17-19H2,1-3H3
InChIKeyJBILMNGEGOSWGQ-UHFFFAOYSA-N
XLogP6.48
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
CID 67817026
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 23661551
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 139751042
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline
CID 154357337
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid
CID 54128204
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate (CID 19434464) is methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate is CCCCc1nc(Cl)c(COCc2occc2C(=O)OC)n1Cc1ccc(-c2ccccc2)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate?
The InChIKey is JBILMNGEGOSWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O6/c1-4-5-11-27-32-28(31)25(18-38-19-26-23(14-15-39-26)29(34)36-2)33(27)17-20-12-13-22(21-9-7-6-8-10-21)24(16-20)30(35)37-3/h6-10,12-16H,4-5,11,17-19H2,1-3H3.
What are the key properties of methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate?
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate has a molecular weight of 551.04 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate is sourced from PubChem (CID 19434464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).