1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C18H21Cl2N3O2 — CID 70515270

IUPAC1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC1c2cc(Cl)cc(Cl)c2OC1CC(C(=O)C(C)(C)C)n1cncn1
InChIInChI=1S/C18H21Cl2N3O2/c1-10-12-5-11(19)6-13(20)16(12)25-15(10)7-14(17(24)18(2,3)4)23-9-21-8-22-23/h5-6,8-10,14-15H,7H2,1-4H3
InChIKeySIYKKIFUMYNNTO-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.70
Rot. Bonds4

About 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 70515270) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID70515270
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC1c2cc(Cl)cc(Cl)c2OC1CC(C(=O)C(C)(C)C)n1cncn1
InChIInChI=1S/C18H21Cl2N3O2/c1-10-12-5-11(19)6-13(20)16(12)25-15(10)7-14(17(24)18(2,3)4)23-9-21-8-22-23/h5-6,8-10,14-15H,7H2,1-4H3
InChIKeySIYKKIFUMYNNTO-UHFFFAOYSA-N
XLogP4.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 70515270) is 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC1c2cc(Cl)cc(Cl)c2OC1CC(C(=O)C(C)(C)C)n1cncn1.
What is the InChIKey of 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is SIYKKIFUMYNNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c1-10-12-5-11(19)6-13(20)16(12)25-15(10)7-14(17(24)18(2,3)4)23-9-21-8-22-23/h5-6,8-10,14-15H,7H2,1-4H3.
What are the key properties of 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 382.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 70515270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).