N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide

C22H17NO5 — CID 10044989

IUPACN-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
SMILESCc1cc2c(-c3ccc4cc5c(cc4c3N(C)C=O)OCO5)ccc(O)c2o1
InChIInChI=1S/C22H17NO5/c1-12-7-17-14(5-6-18(25)22(17)28-12)15-4-3-13-8-19-20(27-11-26-19)9-16(13)21(15)23(2)10-24/h3-10,25H,11H2,1-2H3
InChIKeyAIQHNJORCINTFM-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.59
Rot. Bonds3

About N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide

N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide (PubChem CID 10044989) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
PubChem CID10044989
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC NameN-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
SMILESCc1cc2c(-c3ccc4cc5c(cc4c3N(C)C=O)OCO5)ccc(O)c2o1
InChIInChI=1S/C22H17NO5/c1-12-7-17-14(5-6-18(25)22(17)28-12)15-4-3-13-8-19-20(27-11-26-19)9-16(13)21(15)23(2)10-24/h3-10,25H,11H2,1-2H3
InChIKeyAIQHNJORCINTFM-UHFFFAOYSA-N
XLogP4.59
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
CID 163032476
N-methyl-N-[6-(6-propan-2-yloxy-1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxol-5-yl]formamide
CID 15765167
5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde
CID 162952044
N-(1,3-benzodioxol-5-yl)-N-methylformamide
CID 10261671
16-methyl-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-14-one
CID 135193860
2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
CID 132988261
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 89198898
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
CID 43162298
2-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-1-benzofuran-3-carbaldehyde
CID 11587670
4-[(4-ethyl-2,3-dimethylphenoxy)methyl]-6-methylfuro[3,2-f][1,3]benzodioxole
CID 90441248
5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one
CID 101151005

Frequently Asked Questions

What is the IUPAC name of N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
The IUPAC name of N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide (CID 10044989) is N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide.
What is the SMILES notation for N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
The canonical SMILES for N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide is Cc1cc2c(-c3ccc4cc5c(cc4c3N(C)C=O)OCO5)ccc(O)c2o1.
What is the InChIKey of N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
The InChIKey is AIQHNJORCINTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-12-7-17-14(5-6-18(25)22(17)28-12)15-4-3-13-8-19-20(27-11-26-19)9-16(13)21(15)23(2)10-24/h3-10,25H,11H2,1-2H3.
What are the key properties of N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide has a molecular weight of 375.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide is sourced from PubChem (CID 10044989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).