5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide

C23H21NO7 — CID 134227136

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(-c2ccc3c(c2)OCO3)cc1C(=O)NCc1ccc(O)cc1O
InChIInChI=1S/C23H21NO7/c1-28-20-10-21(29-2)17(23(27)24-11-14-3-5-15(25)8-18(14)26)9-16(20)13-4-6-19-22(7-13)31-12-30-19/h3-10,25-26H,11-12H2,1-2H3,(H,24,27)
InChIKeyRDTUKDHLRHBKAK-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.44
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide

5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide (PubChem CID 134227136) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
PubChem CID134227136
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(-c2ccc3c(c2)OCO3)cc1C(=O)NCc1ccc(O)cc1O
InChIInChI=1S/C23H21NO7/c1-28-20-10-21(29-2)17(23(27)24-11-14-3-5-15(25)8-18(14)26)9-16(20)13-4-6-19-22(7-13)31-12-30-19/h3-10,25-26H,11-12H2,1-2H3,(H,24,27)
InChIKeyRDTUKDHLRHBKAK-UHFFFAOYSA-N
XLogP3.44
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide (CID 134227136) is 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide is COc1cc(OC)c(-c2ccc3c(c2)OCO3)cc1C(=O)NCc1ccc(O)cc1O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
The InChIKey is RDTUKDHLRHBKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-28-20-10-21(29-2)17(23(27)24-11-14-3-5-15(25)8-18(14)26)9-16(20)13-4-6-19-22(7-13)31-12-30-19/h3-10,25-26H,11-12H2,1-2H3,(H,24,27).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide?
5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide has a molecular weight of 423.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 134227136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).