methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate

C32H33ClN2O5 — CID 54481424

IUPACmethyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1nc(Cl)c(C=C(Cc2ccccc2)C(=O)OC)n1Cc1ccc(-c2c(OC(C)C)c(=O)c2=O)cc1
InChIInChI=1S/C32H33ClN2O5/c1-5-6-12-26-34-31(33)25(18-24(32(38)39-4)17-21-10-8-7-9-11-21)35(26)19-22-13-15-23(16-14-22)27-28(36)29(37)30(27)40-20(2)3/h7-11,13-16,18,20H,5-6,12,17,19H2,1-4H3
InChIKeyXPGCMFHLJMHBSQ-UHFFFAOYSA-N
MW561.08 g/mol
LogP5.78
Rot. Bonds12

About methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate

methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 54481424) has the molecular formula C32H33ClN2O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate
PubChem CID54481424
Molecular FormulaC32H33ClN2O5
Molecular Weight561.08 g/mol
Exact Mass560.21
IUPAC Namemethyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1nc(Cl)c(C=C(Cc2ccccc2)C(=O)OC)n1Cc1ccc(-c2c(OC(C)C)c(=O)c2=O)cc1
InChIInChI=1S/C32H33ClN2O5/c1-5-6-12-26-34-31(33)25(18-24(32(38)39-4)17-21-10-8-7-9-11-21)35(26)19-22-13-15-23(16-14-22)27-28(36)29(37)30(27)40-20(2)3/h7-11,13-16,18,20H,5-6,12,17,19H2,1-4H3
InChIKeyXPGCMFHLJMHBSQ-UHFFFAOYSA-N
XLogP5.78
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
CID 67878760
ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate
CID 67878385
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19955588
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
methyl 3-[2-butyl-5-chloro-3-[[4-[1-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
CID 67849694
(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849210
2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid
CID 66860856
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
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
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 10254698
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate (CID 54481424) is methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate is CCCCc1nc(Cl)c(C=C(Cc2ccccc2)C(=O)OC)n1Cc1ccc(-c2c(OC(C)C)c(=O)c2=O)cc1.
What is the InChIKey of methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
The InChIKey is XPGCMFHLJMHBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O5/c1-5-6-12-26-34-31(33)25(18-24(32(38)39-4)17-21-10-8-7-9-11-21)35(26)19-22-13-15-23(16-14-22)27-28(36)29(37)30(27)40-20(2)3/h7-11,13-16,18,20H,5-6,12,17,19H2,1-4H3.
What are the key properties of methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate has a molecular weight of 561.08 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-[2-butyl-5-chloro-3-[[4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)phenyl]methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 54481424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).