[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate

C23H20N2O6 — CID 16527833

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C23H20N2O6/c26-21(14-30-22(27)18-9-5-7-15-6-1-2-8-17(15)18)25-23(28)24-12-16-13-29-19-10-3-4-11-20(19)31-16/h1-11,16H,12-14H2,(H2,24,25,26,28)
InChIKeyWYAPFZKMHKXFOW-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.66
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 16527833) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID16527833
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2ccccc12)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C23H20N2O6/c26-21(14-30-22(27)18-9-5-7-15-6-1-2-8-17(15)18)25-23(28)24-12-16-13-29-19-10-3-4-11-20(19)31-16/h1-11,16H,12-14H2,(H2,24,25,26,28)
InChIKeyWYAPFZKMHKXFOW-UHFFFAOYSA-N
XLogP2.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
CID 16539847
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523226
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate
CID 16521570
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 16500433
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7433078
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 30990577
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7560404
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7434396
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18171436

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate (CID 16527833) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate is O=C(COC(=O)c1cccc2ccccc12)NC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is WYAPFZKMHKXFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c26-21(14-30-22(27)18-9-5-7-15-6-1-2-8-17(15)18)25-23(28)24-12-16-13-29-19-10-3-4-11-20(19)31-16/h1-11,16H,12-14H2,(H2,24,25,26,28).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 16527833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).