(3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

C14H13Cl3O4 — CID 177437433

IUPAC(3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCc1c(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)oc2ccccc12
InChIInChI=1S/C14H13Cl3O4/c1-8-9-6-4-5-7-10(9)19-11(8)20-12(18)21-13(2,3)14(15,16)17/h4-7H,1-3H3
InChIKeyXBBKXXHOLJBIKE-UHFFFAOYSA-N
MW351.61 g/mol
LogP5.41
Rot. Bonds2

About (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

(3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (PubChem CID 177437433) has the molecular formula C14H13Cl3O4 and a molecular weight of 351.61 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
PubChem CID177437433
Molecular FormulaC14H13Cl3O4
Molecular Weight351.61 g/mol
Exact Mass349.99
IUPAC Name(3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCc1c(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)oc2ccccc12
InChIInChI=1S/C14H13Cl3O4/c1-8-9-6-4-5-7-10(9)19-11(8)20-12(18)21-13(2,3)14(15,16)17/h4-7H,1-3H3
InChIKeyXBBKXXHOLJBIKE-UHFFFAOYSA-N
XLogP5.41
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1-benzofuran-2-yl)propan-2-ol
CID 116987203
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
(3-methyl-1-benzofuran-2-yl)oxy-diphenylphosphane
CID 167440376
(4-methyl-2-oxochromen-3-yl) propanoate
CID 155490260
N-tert-butyl-2-(3-methyl-1-benzofuran-2-yl)acetamide
CID 102134690
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
CID 44657185
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (CID 177437433) is (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is Cc1c(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)oc2ccccc12.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The InChIKey is XBBKXXHOLJBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3O4/c1-8-9-6-4-5-7-10(9)19-11(8)20-12(18)21-13(2,3)14(15,16)17/h4-7H,1-3H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
(3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate has a molecular weight of 351.61 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 177437433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).