1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

C28H34ClN7O5 — CID 67762400

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIInChI=1S/C14H16ClN3O2.C14H18N4O3/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h4-9,13H,1-3H3;5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyXXKOYGUDZPYTTH-UHFFFAOYSA-N
MW584.08 g/mol
LogP5.70
Rot. Bonds8

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate (PubChem CID 67762400) has the molecular formula C28H34ClN7O5 and a molecular weight of 584.08 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
PubChem CID67762400
Molecular FormulaC28H34ClN7O5
Molecular Weight584.08 g/mol
Exact Mass583.23
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIInChI=1S/C14H16ClN3O2.C14H18N4O3/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h4-9,13H,1-3H3;5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyXXKOYGUDZPYTTH-UHFFFAOYSA-N
XLogP5.70
TPSA142.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate (CID 67762400) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate is CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The InChIKey is XXKOYGUDZPYTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2.C14H18N4O3/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h4-9,13H,1-3H3;5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20).
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate has a molecular weight of 584.08 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 67762400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).