N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C26H21NO8 — CID 155511534

IUPACN-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C26H21NO8/c1-30-22-12-21-23(25(32-3)24(22)31-2)17(28)11-19(35-21)14-5-4-6-16(9-14)27-26(29)15-7-8-18-20(10-15)34-13-33-18/h4-12H,13H2,1-3H3,(H,27,29)
InChIKeyDKUHWGBTRRKZPD-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.47
Rot. Bonds6

About N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 155511534) has the molecular formula C26H21NO8 and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID155511534
Molecular FormulaC26H21NO8
Molecular Weight475.45 g/mol
Exact Mass475.13
IUPAC NameN-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C26H21NO8/c1-30-22-12-21-23(25(32-3)24(22)31-2)17(28)11-19(35-21)14-5-4-6-16(9-14)27-26(29)15-7-8-18-20(10-15)34-13-33-18/h4-12H,13H2,1-3H3,(H,27,29)
InChIKeyDKUHWGBTRRKZPD-UHFFFAOYSA-N
XLogP4.47
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 155511534) is N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is COc1cc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)cc(=O)c2c(OC)c1OC.
What is the InChIKey of N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DKUHWGBTRRKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO8/c1-30-22-12-21-23(25(32-3)24(22)31-2)17(28)11-19(35-21)14-5-4-6-16(9-14)27-26(29)15-7-8-18-20(10-15)34-13-33-18/h4-12H,13H2,1-3H3,(H,27,29).
What are the key properties of N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 475.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 155511534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).