methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate

C16H18ClNO4 — CID 15136047

IUPACmethyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c2c1OC1CCCCC21
InChIInChI=1S/C16H18ClNO4/c1-8(19)18-14-11(17)7-10(16(20)21-2)15-13(14)9-5-3-4-6-12(9)22-15/h7,9,12H,3-6H2,1-2H3,(H,18,19)
InChIKeyUFZKLHPJKPRIDK-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.50
Rot. Bonds2

About methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate

methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate (PubChem CID 15136047) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate
PubChem CID15136047
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Namemethyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c2c1OC1CCCCC21
InChIInChI=1S/C16H18ClNO4/c1-8(19)18-14-11(17)7-10(16(20)21-2)15-13(14)9-5-3-4-6-12(9)22-15/h7,9,12H,3-6H2,1-2H3,(H,18,19)
InChIKeyUFZKLHPJKPRIDK-UHFFFAOYSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate?
The IUPAC name of methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate (CID 15136047) is methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate.
What is the SMILES notation for methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate?
The canonical SMILES for methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate is COC(=O)c1cc(Cl)c(NC(C)=O)c2c1OC1CCCCC21.
What is the InChIKey of methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate?
The InChIKey is UFZKLHPJKPRIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-8(19)18-14-11(17)7-10(16(20)21-2)15-13(14)9-5-3-4-6-12(9)22-15/h7,9,12H,3-6H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate?
methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate is sourced from PubChem (CID 15136047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).