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

C24H30N4O4 — CID 10048770

IUPAC4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H30N4O4/c1-4-5-6-21-25-14-19(28(21)15-17-7-9-18(10-8-17)23(30)31)13-20-22(29)26-24(32)27(20)12-11-16(2)3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,30,31)(H,26,29,32)/b20-13-
InChIKeyXDEYLPDDRSQZQP-MOSHPQCFSA-N
MW438.53 g/mol
LogP3.91
Rot. Bonds10

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

4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10048770) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID10048770
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H30N4O4/c1-4-5-6-21-25-14-19(28(21)15-17-7-9-18(10-8-17)23(30)31)13-20-22(29)26-24(32)27(20)12-11-16(2)3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,30,31)(H,26,29,32)/b20-13-
InChIKeyXDEYLPDDRSQZQP-MOSHPQCFSA-N
XLogP3.91
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (CID 10048770) is 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is XDEYLPDDRSQZQP-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-4-5-6-21-25-14-19(28(21)15-17-7-9-18(10-8-17)23(30)31)13-20-22(29)26-24(32)27(20)12-11-16(2)3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,30,31)(H,26,29,32)/b20-13-.
What are the key properties of 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(Z)-[3-(3-methylbutyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10048770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).