4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid

C27H36N4O4 — CID 10254585

IUPAC4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H36N4O4/c1-4-7-10-24-28-18-22(31(24)19-20-11-13-21(14-12-20)26(33)34)17-23-25(32)30(16-9-6-3)27(35)29(23)15-8-5-2/h11-14,17-18H,4-10,15-16,19H2,1-3H3,(H,33,34)/b23-17-
InChIKeyXYGCGZJECLFCKR-QJOMJCCJSA-N
MW480.61 g/mol
LogP5.18
Rot. Bonds13

About 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10254585) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID10254585
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H36N4O4/c1-4-7-10-24-28-18-22(31(24)19-20-11-13-21(14-12-20)26(33)34)17-23-25(32)30(16-9-6-3)27(35)29(23)15-8-5-2/h11-14,17-18H,4-10,15-16,19H2,1-3H3,(H,33,34)/b23-17-
InChIKeyXYGCGZJECLFCKR-QJOMJCCJSA-N
XLogP5.18
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 9984181
4-[[5-[(E)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10007362
4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10030110
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10052399
Z-4-[[2-butyl-5-[[1-butyl-3-[(5-methyl-2-thienyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10256602
Z-4-[[2-butyl-5-[[1-butyl-2,5-dioxo-3-(2-thienylmethyl)-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10414338
4-[[2-butyl-5-[(E)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
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4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid
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4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
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4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzoic acid
CID 22466803

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid (CID 10254585) is 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is XYGCGZJECLFCKR-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-7-10-24-28-18-22(31(24)19-20-11-13-21(14-12-20)26(33)34)17-23-25(32)30(16-9-6-3)27(35)29(23)15-8-5-2/h11-14,17-18H,4-10,15-16,19H2,1-3H3,(H,33,34)/b23-17-.
What are the key properties of 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10254585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).