[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate

C26H25NO7 — CID 31184797

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H25NO7/c28-25(27-20-7-12-23-24(15-20)31-14-4-13-30-23)17-34-26(29)18-33-22-10-8-21(9-11-22)32-16-19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14,16-18H2,(H,27,28)
InChIKeyDMXFWSURNWLHDS-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.99
Rot. Bonds9

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate (PubChem CID 31184797) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
PubChem CID31184797
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H25NO7/c28-25(27-20-7-12-23-24(15-20)31-14-4-13-30-23)17-34-26(29)18-33-22-10-8-21(9-11-22)32-16-19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14,16-18H2,(H,27,28)
InChIKeyDMXFWSURNWLHDS-UHFFFAOYSA-N
XLogP3.99
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 26712228
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625220
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 24518315
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2524029
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-(3-methylphenoxy)acetate
CID 7853518
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724496
N-(3,4-dihydro-2H-chromen-6-yl)-2-phenoxyacetamide
CID 110726178

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate (CID 31184797) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate is O=C(COC(=O)COc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate?
The InChIKey is DMXFWSURNWLHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7/c28-25(27-20-7-12-23-24(15-20)31-14-4-13-30-23)17-34-26(29)18-33-22-10-8-21(9-11-22)32-16-19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14,16-18H2,(H,27,28).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate has a molecular weight of 463.49 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate is sourced from PubChem (CID 31184797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).