(1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate

C24H22ClNO5 — CID 91518196

IUPAC(1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate
SMILESNC(=O)C12CC3CC(CC(O)(C3)C1)C2OC(=O)c1ccc2oc3ccc(Cl)cc3c2c1
InChIInChI=1S/C24H22ClNO5/c25-15-2-4-19-17(7-15)16-6-13(1-3-18(16)30-19)21(27)31-20-14-5-12-8-23(29,10-14)11-24(20,9-12)22(26)28/h1-4,6-7,12,14,20,29H,5,8-11H2,(H2,26,28)
InChIKeyNWBAADFQPHHJIZ-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.19
Rot. Bonds3

About (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate

(1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate (PubChem CID 91518196) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate.

Molecular Properties

Compound Name(1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate
PubChem CID91518196
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name(1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate
SMILESNC(=O)C12CC3CC(CC(O)(C3)C1)C2OC(=O)c1ccc2oc3ccc(Cl)cc3c2c1
InChIInChI=1S/C24H22ClNO5/c25-15-2-4-19-17(7-15)16-6-13(1-3-18(16)30-19)21(27)31-20-14-5-12-8-23(29,10-14)11-24(20,9-12)22(26)28/h1-4,6-7,12,14,20,29H,5,8-11H2,(H2,26,28)
InChIKeyNWBAADFQPHHJIZ-UHFFFAOYSA-N
XLogP4.19
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate?
The IUPAC name of (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate (CID 91518196) is (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate.
What is the SMILES notation for (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate?
The canonical SMILES for (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate is NC(=O)C12CC3CC(CC(O)(C3)C1)C2OC(=O)c1ccc2oc3ccc(Cl)cc3c2c1.
What is the InChIKey of (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate?
The InChIKey is NWBAADFQPHHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c25-15-2-4-19-17(7-15)16-6-13(1-3-18(16)30-19)21(27)31-20-14-5-12-8-23(29,10-14)11-24(20,9-12)22(26)28/h1-4,6-7,12,14,20,29H,5,8-11H2,(H2,26,28).
What are the key properties of (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate?
(1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-5-hydroxy-2-adamantyl) 8-chlorodibenzofuran-2-carboxylate is sourced from PubChem (CID 91518196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).