methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate

C30H29Cl2N3O2 — CID 23661550

IUPACmethyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(/C=N/Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C30H29Cl2N3O2/c1-3-4-9-28-34-29(32)27(19-33-18-21-12-16-24(31)17-13-21)35(28)20-22-10-14-23(15-11-22)25-7-5-6-8-26(25)30(36)37-2/h5-8,10-17,19H,3-4,9,18,20H2,1-2H3/b33-19+
InChIKeyOAPQEUILFRAIHC-HNSNBQBZSA-N
MW534.49 g/mol
LogP7.65
Rot. Bonds10

About methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 23661550) has the molecular formula C30H29Cl2N3O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID23661550
Molecular FormulaC30H29Cl2N3O2
Molecular Weight534.49 g/mol
Exact Mass533.16
IUPAC Namemethyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(/C=N/Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C30H29Cl2N3O2/c1-3-4-9-28-34-29(32)27(19-33-18-21-12-16-24(31)17-13-21)35(28)20-22-10-14-23(15-11-22)25-7-5-6-8-26(25)30(36)37-2/h5-8,10-17,19H,3-4,9,18,20H2,1-2H3/b33-19+
InChIKeyOAPQEUILFRAIHC-HNSNBQBZSA-N
XLogP7.65
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
CID 54504034
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 173484752
2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 139620016
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate (CID 23661550) is methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(Cl)c(/C=N/Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is OAPQEUILFRAIHC-HNSNBQBZSA-N. The full InChI is InChI=1S/C30H29Cl2N3O2/c1-3-4-9-28-34-29(32)27(19-33-18-21-12-16-24(31)17-13-21)35(28)20-22-10-14-23(15-11-22)25-7-5-6-8-26(25)30(36)37-2/h5-8,10-17,19H,3-4,9,18,20H2,1-2H3/b33-19+.
What are the key properties of methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 534.49 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 23661550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).