7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

C17H20ClNO4 — CID 70726856

IUPAC7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCCO[C@H]1COC[C@@H]1NC(=O)c1oc2c(Cl)cc(C)cc2c1C
InChIInChI=1S/C17H20ClNO4/c1-4-22-14-8-21-7-13(14)19-17(20)15-10(3)11-5-9(2)6-12(18)16(11)23-15/h5-6,13-14H,4,7-8H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyWZLOFKNPPIUYRR-KBPBESRZSA-N
MW337.80 g/mol
LogP3.24
Rot. Bonds4

About 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 70726856) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
PubChem CID70726856
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCCO[C@H]1COC[C@@H]1NC(=O)c1oc2c(Cl)cc(C)cc2c1C
InChIInChI=1S/C17H20ClNO4/c1-4-22-14-8-21-7-13(14)19-17(20)15-10(3)11-5-9(2)6-12(18)16(11)23-15/h5-6,13-14H,4,7-8H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyWZLOFKNPPIUYRR-KBPBESRZSA-N
XLogP3.24
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 70726856) is 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is CCO[C@H]1COC[C@@H]1NC(=O)c1oc2c(Cl)cc(C)cc2c1C.
What is the InChIKey of 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is WZLOFKNPPIUYRR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-4-22-14-8-21-7-13(14)19-17(20)15-10(3)11-5-9(2)6-12(18)16(11)23-15/h5-6,13-14H,4,7-8H2,1-3H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 337.80 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70726856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).