N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide

C21H19NO4 — CID 42628193

IUPACN-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H19NO4/c1-13(23)22-18-5-2-14(3-6-18)16-8-17(10-19(24)9-16)15-4-7-20-21(11-15)26-12-25-20/h2-7,9,11,17H,8,10,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyJPBNQHRXTIAVIH-QGZVFWFLSA-N
MW349.39 g/mol
LogP3.90
Rot. Bonds3

About N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide

N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide (PubChem CID 42628193) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide
PubChem CID42628193
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC NameN-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H19NO4/c1-13(23)22-18-5-2-14(3-6-18)16-8-17(10-19(24)9-16)15-4-7-20-21(11-15)26-12-25-20/h2-7,9,11,17H,8,10,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyJPBNQHRXTIAVIH-QGZVFWFLSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide (CID 42628193) is N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide?
The InChIKey is JPBNQHRXTIAVIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13(23)22-18-5-2-14(3-6-18)16-8-17(10-19(24)9-16)15-4-7-20-21(11-15)26-12-25-20/h2-7,9,11,17H,8,10,12H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide?
N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide has a molecular weight of 349.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5R)-5-(1,3-benzodioxol-5-yl)-3-oxocyclohexen-1-yl]phenyl]acetamide is sourced from PubChem (CID 42628193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).