(8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one

C21H23NO4 — CID 158498014

IUPAC(8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one
SMILESCCOc1cc(N(C)C)ccc1[C@@H]1CC(=O)Cc2cc3c(cc21)OCO3
InChIInChI=1S/C21H23NO4/c1-4-24-19-9-14(22(2)3)5-6-16(19)18-10-15(23)7-13-8-20-21(11-17(13)18)26-12-25-20/h5-6,8-9,11,18H,4,7,10,12H2,1-3H3/t18-/m0/s1
InChIKeyHJNMPAOWQPHLSZ-SFHVURJKSA-N
MW353.42 g/mol
LogP3.53
Rot. Bonds4

About (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one

(8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one (PubChem CID 158498014) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name(8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one
PubChem CID158498014
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one
SMILESCCOc1cc(N(C)C)ccc1[C@@H]1CC(=O)Cc2cc3c(cc21)OCO3
InChIInChI=1S/C21H23NO4/c1-4-24-19-9-14(22(2)3)5-6-16(19)18-10-15(23)7-13-8-20-21(11-17(13)18)26-12-25-20/h5-6,8-9,11,18H,4,7,10,12H2,1-3H3/t18-/m0/s1
InChIKeyHJNMPAOWQPHLSZ-SFHVURJKSA-N
XLogP3.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one?
The IUPAC name of (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one (CID 158498014) is (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one.
What is the SMILES notation for (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one?
The canonical SMILES for (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one is CCOc1cc(N(C)C)ccc1[C@@H]1CC(=O)Cc2cc3c(cc21)OCO3.
What is the InChIKey of (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one?
The InChIKey is HJNMPAOWQPHLSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-24-19-9-14(22(2)3)5-6-16(19)18-10-15(23)7-13-8-20-21(11-17(13)18)26-12-25-20/h5-6,8-9,11,18H,4,7,10,12H2,1-3H3/t18-/m0/s1.
What are the key properties of (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one?
(8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one has a molecular weight of 353.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[4-(dimethylamino)-2-ethoxyphenyl]-7,8-dihydro-5H-benzo[f][1,3]benzodioxol-6-one is sourced from PubChem (CID 158498014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).