methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate

C24H29ClN4O4 — CID 67787053

IUPACmethyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
SMILESCCCCc1ncc(C=C2C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C24H29ClN4O4/c1-4-6-8-21-26-14-18(13-20-22(30)27-24(32)28(20)11-7-5-2)29(21)15-17-10-9-16(12-19(17)25)23(31)33-3/h9-10,12-14H,4-8,11,15H2,1-3H3,(H,27,30,32)
InChIKeyNBUJWNMHBIUHOA-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.41
Rot. Bonds10

About methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate

methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate (PubChem CID 67787053) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
PubChem CID67787053
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Namemethyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
SMILESCCCCc1ncc(C=C2C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C24H29ClN4O4/c1-4-6-8-21-26-14-18(13-20-22(30)27-24(32)28(20)11-7-5-2)29(21)15-17-10-9-16(12-19(17)25)23(31)33-3/h9-10,12-14H,4-8,11,15H2,1-3H3,(H,27,30,32)
InChIKeyNBUJWNMHBIUHOA-UHFFFAOYSA-N
XLogP4.41
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19919877
4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10342301
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19919840
ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19936789
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-2,5-dioxo-3-pentylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
CID 10413944
methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19086238
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 67806015
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10256564
methyl 4-[[2-butyl-5-[(E)-[1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787078
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787506
methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67786571
4-[[2-butyl-5-[(2,5-dioxo-3-phenylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 54024862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate (CID 67787053) is methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate is CCCCc1ncc(C=C2C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate?
The InChIKey is NBUJWNMHBIUHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-4-6-8-21-26-14-18(13-20-22(30)27-24(32)28(20)11-7-5-2)29(21)15-17-10-9-16(12-19(17)25)23(31)33-3/h9-10,12-14H,4-8,11,15H2,1-3H3,(H,27,30,32).
What are the key properties of methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate?
methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate has a molecular weight of 472.97 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate is sourced from PubChem (CID 67787053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).