methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate

C24H21NO6 — CID 166626862

IUPACmethyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C(=O)c3ccccc3)cc1)OCO2
InChIInChI=1S/C24H21NO6/c1-25(23(26)16-7-5-4-6-8-16)17-11-9-15(10-12-17)20-18(24(27)29-3)13-19-21(22(20)28-2)31-14-30-19/h4-13H,14H2,1-3H3
InChIKeyBPHYLGLRQPHZIG-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.15
Rot. Bonds5

About methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate

methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 166626862) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID166626862
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Namemethyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C(=O)c3ccccc3)cc1)OCO2
InChIInChI=1S/C24H21NO6/c1-25(23(26)16-7-5-4-6-8-16)17-11-9-15(10-12-17)20-18(24(27)29-3)13-19-21(22(20)28-2)31-14-30-19/h4-13H,14H2,1-3H3
InChIKeyBPHYLGLRQPHZIG-UHFFFAOYSA-N
XLogP4.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate (CID 166626862) is methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C(=O)c3ccccc3)cc1)OCO2.
What is the InChIKey of methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is BPHYLGLRQPHZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-25(23(26)16-7-5-4-6-8-16)17-11-9-15(10-12-17)20-18(24(27)29-3)13-19-21(22(20)28-2)31-14-30-19/h4-13H,14H2,1-3H3.
What are the key properties of methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate?
methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 166626862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).