(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid

C14H17NO4 — CID 23114396

IUPAC(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid
SMILESCc1c(C)c2c(c(C)c1NC(=O)O)C(=O)C(C)(C)O2
InChIInChI=1S/C14H17NO4/c1-6-7(2)11-9(12(16)14(4,5)19-11)8(3)10(6)15-13(17)18/h15H,1-5H3,(H,17,18)
InChIKeyOCUJHDSHXCTWOK-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.06
Rot. Bonds1

About (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid

(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid (PubChem CID 23114396) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid.

Molecular Properties

Compound Name(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid
PubChem CID23114396
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid
SMILESCc1c(C)c2c(c(C)c1NC(=O)O)C(=O)C(C)(C)O2
InChIInChI=1S/C14H17NO4/c1-6-7(2)11-9(12(16)14(4,5)19-11)8(3)10(6)15-13(17)18/h15H,1-5H3,(H,17,18)
InChIKeyOCUJHDSHXCTWOK-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid?
The IUPAC name of (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid (CID 23114396) is (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid.
What is the SMILES notation for (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid?
The canonical SMILES for (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid is Cc1c(C)c2c(c(C)c1NC(=O)O)C(=O)C(C)(C)O2.
What is the InChIKey of (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid?
The InChIKey is OCUJHDSHXCTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-6-7(2)11-9(12(16)14(4,5)19-11)8(3)10(6)15-13(17)18/h15H,1-5H3,(H,17,18).
What are the key properties of (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid?
(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid has a molecular weight of 263.29 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid is sourced from PubChem (CID 23114396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).