(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate

C29H26N4O7 — CID 90027762

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2)c(C(N)=NO)c1
InChIInChI=1S/C29H26N4O7/c1-3-37-28-31-23-11-7-10-21(27(34)38-16-24-17(2)39-29(35)40-24)25(23)33(28)15-18-12-13-20(19-8-5-4-6-9-19)22(14-18)26(30)32-36/h4-14,36H,3,15-16H2,1-2H3,(H2,30,32)
InChIKeyYMKCLKQCZSSANN-UHFFFAOYSA-N
MW542.55 g/mol
LogP4.46
Rot. Bonds9

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 90027762) has the molecular formula C29H26N4O7 and a molecular weight of 542.55 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
PubChem CID90027762
Molecular FormulaC29H26N4O7
Molecular Weight542.55 g/mol
Exact Mass542.18
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2)c(C(N)=NO)c1
InChIInChI=1S/C29H26N4O7/c1-3-37-28-31-23-11-7-10-21(27(34)38-16-24-17(2)39-29(35)40-24)25(23)33(28)15-18-12-13-20(19-8-5-4-6-9-19)22(14-18)26(30)32-36/h4-14,36H,3,15-16H2,1-2H3,(H2,30,32)
InChIKeyYMKCLKQCZSSANN-UHFFFAOYSA-N
XLogP4.46
TPSA155.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate (CID 90027762) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2)c(C(N)=NO)c1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is YMKCLKQCZSSANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O7/c1-3-37-28-31-23-11-7-10-21(27(34)38-16-24-17(2)39-29(35)40-24)25(23)33(28)15-18-12-13-20(19-8-5-4-6-9-19)22(14-18)26(30)32-36/h4-14,36H,3,15-16H2,1-2H3,(H2,30,32).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 542.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 90027762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).