N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide

C27H23NO6 — CID 1304991

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C27H23NO6/c1-17-21-9-8-20(13-24(21)34-27(30)22(17)11-18-5-3-2-4-6-18)31-15-26(29)28-14-19-7-10-23-25(12-19)33-16-32-23/h2-10,12-13H,11,14-16H2,1H3,(H,28,29)
InChIKeyNEUIFVCFSGSRFN-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.12
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 1304991) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID1304991
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C27H23NO6/c1-17-21-9-8-20(13-24(21)34-27(30)22(17)11-18-5-3-2-4-6-18)31-15-26(29)28-14-19-7-10-23-25(12-19)33-16-32-23/h2-10,12-13H,11,14-16H2,1H3,(H,28,29)
InChIKeyNEUIFVCFSGSRFN-UHFFFAOYSA-N
XLogP4.12
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 8712725
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229328
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-naphthalen-2-yloxyacetamide
CID 26678252
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-(1,3-benzodioxol-5-yloxy)-N-(pyridin-4-ylmethyl)acetamide
CID 3163479
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclohexylphenoxy)acetamide
CID 1128081
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 1304991) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCc3ccc4c(c3)OCO4)ccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is NEUIFVCFSGSRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-17-21-9-8-20(13-24(21)34-27(30)22(17)11-18-5-3-2-4-6-18)31-15-26(29)28-14-19-7-10-23-25(12-19)33-16-32-23/h2-10,12-13H,11,14-16H2,1H3,(H,28,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 457.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 1304991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).