N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C28H25NO5 — CID 95704830

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C28H25NO5/c1-3-29(16-20-17-32-23-14-7-8-15-24(23)33-20)28(31)22-13-9-12-21-25(30)18(2)26(34-27(21)22)19-10-5-4-6-11-19/h4-15,20H,3,16-17H2,1-2H3/t20-/m1/s1
InChIKeyVHSDXJSYSXGUDL-HXUWFJFHSA-N
MW455.51 g/mol
LogP5.07
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 95704830) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID95704830
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C28H25NO5/c1-3-29(16-20-17-32-23-14-7-8-15-24(23)33-20)28(31)22-13-9-12-21-25(30)18(2)26(34-27(21)22)19-10-5-4-6-11-19/h4-15,20H,3,16-17H2,1-2H3/t20-/m1/s1
InChIKeyVHSDXJSYSXGUDL-HXUWFJFHSA-N
XLogP5.07
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 4210141
N-butyl-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 18154960
N-ethyl-3-methyl-N-(2-methylprop-2-enyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 31832233
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 119683223
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428
1,3-benzodioxol-5-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 8766098
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-fluorobenzamide
CID 78771786
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propyl-1H-quinoline-4-carboxamide
CID 97027878
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 95704830) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is VHSDXJSYSXGUDL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H25NO5/c1-3-29(16-20-17-32-23-14-7-8-15-24(23)33-20)28(31)22-13-9-12-21-25(30)18(2)26(34-27(21)22)19-10-5-4-6-11-19/h4-15,20H,3,16-17H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 95704830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).