N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide

C23H23NO6 — CID 51057225

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide
SMILESCc1cc(=O)oc2ccc(OCCCC(=O)NCC3COc4ccccc4O3)cc12
InChIInChI=1S/C23H23NO6/c1-15-11-23(26)30-19-9-8-16(12-18(15)19)27-10-4-7-22(25)24-13-17-14-28-20-5-2-3-6-21(20)29-17/h2-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1H3,(H,24,25)
InChIKeyLCPFCLBJZHJFPH-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.22
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide (PubChem CID 51057225) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide
PubChem CID51057225
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide
SMILESCc1cc(=O)oc2ccc(OCCCC(=O)NCC3COc4ccccc4O3)cc12
InChIInChI=1S/C23H23NO6/c1-15-11-23(26)30-19-9-8-16(12-18(15)19)27-10-4-7-22(25)24-13-17-14-28-20-5-2-3-6-21(20)29-17/h2-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1H3,(H,24,25)
InChIKeyLCPFCLBJZHJFPH-UHFFFAOYSA-N
XLogP3.22
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 26006243
2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42896195
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
CID 2453420
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 3242769
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100578615
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
2-(3-acetylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758419

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide (CID 51057225) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide is Cc1cc(=O)oc2ccc(OCCCC(=O)NCC3COc4ccccc4O3)cc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide?
The InChIKey is LCPFCLBJZHJFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-15-11-23(26)30-19-9-8-16(12-18(15)19)27-10-4-7-22(25)24-13-17-14-28-20-5-2-3-6-21(20)29-17/h2-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1H3,(H,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide has a molecular weight of 409.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methyl-2-oxochromen-6-yl)oxybutanamide is sourced from PubChem (CID 51057225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).