[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate

C24H21NO6 — CID 8573686

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H21NO6/c26-20(18-8-9-21-22(13-18)30-11-3-10-29-21)15-31-23(27)14-25-24(28)19-7-6-16-4-1-2-5-17(16)12-19/h1-2,4-9,12-13H,3,10-11,14-15H2,(H,25,28)
InChIKeyJYDNHJHCIBVGGY-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.16
Rot. Bonds6

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate (PubChem CID 8573686) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
PubChem CID8573686
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H21NO6/c26-20(18-8-9-21-22(13-18)30-11-3-10-29-21)15-31-23(27)14-25-24(28)19-7-6-16-4-1-2-5-17(16)12-19/h1-2,4-9,12-13H,3,10-11,14-15H2,(H,25,28)
InChIKeyJYDNHJHCIBVGGY-UHFFFAOYSA-N
XLogP3.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8841789
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4782973
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 4789782
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 32513029
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]naphthalene-2-carboxamide
CID 24543744
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 34377039

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate (CID 8573686) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate is O=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The InChIKey is JYDNHJHCIBVGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c26-20(18-8-9-21-22(13-18)30-11-3-10-29-21)15-31-23(27)14-25-24(28)19-7-6-16-4-1-2-5-17(16)12-19/h1-2,4-9,12-13H,3,10-11,14-15H2,(H,25,28).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate has a molecular weight of 419.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate is sourced from PubChem (CID 8573686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).