N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide

C22H21NO5 — CID 7694075

IUPACN-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide
SMILESCCCCC(=O)Nc1oc2c(C)cccc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO5/c1-3-4-8-18(24)23-22-19(14-9-10-16-17(11-14)27-12-26-16)20(25)15-7-5-6-13(2)21(15)28-22/h5-7,9-11H,3-4,8,12H2,1-2H3,(H,23,24)
InChIKeyZDKJWYHEAMMWST-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.63
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide

N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide (PubChem CID 7694075) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide
PubChem CID7694075
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide
SMILESCCCCC(=O)Nc1oc2c(C)cccc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO5/c1-3-4-8-18(24)23-22-19(14-9-10-16-17(11-14)27-12-26-16)20(25)15-7-5-6-13(2)21(15)28-22/h5-7,9-11H,3-4,8,12H2,1-2H3,(H,23,24)
InChIKeyZDKJWYHEAMMWST-UHFFFAOYSA-N
XLogP4.63
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide (CID 7694075) is N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide is CCCCC(=O)Nc1oc2c(C)cccc2c(=O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide?
The InChIKey is ZDKJWYHEAMMWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-4-8-18(24)23-22-19(14-9-10-16-17(11-14)27-12-26-16)20(25)15-7-5-6-13(2)21(15)28-22/h5-7,9-11H,3-4,8,12H2,1-2H3,(H,23,24).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide?
N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide has a molecular weight of 379.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-8-methyl-4-oxochromen-2-yl]pentanamide is sourced from PubChem (CID 7694075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).