[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate

C25H19NO5 — CID 7786473

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19NO5/c27-23(26-18-9-10-21-22(14-18)30-12-11-29-21)15-31-25(28)24-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)24/h1-10,13-14H,11-12,15H2,(H,26,27)
InChIKeyJDVWKKBMJTUETN-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.56
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 7786473) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID7786473
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19NO5/c27-23(26-18-9-10-21-22(14-18)30-12-11-29-21)15-31-25(28)24-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)24/h1-10,13-14H,11-12,15H2,(H,26,27)
InChIKeyJDVWKKBMJTUETN-UHFFFAOYSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23735681
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2389396
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723451
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502572
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786622
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-naphthalen-1-yloxyacetamide
CID 7860156
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7968387
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 16521713
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-aminopyridine-3-carboxylate
CID 8893764

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate (CID 7786473) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate is O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is JDVWKKBMJTUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c27-23(26-18-9-10-21-22(14-18)30-12-11-29-21)15-31-25(28)24-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)24/h1-10,13-14H,11-12,15H2,(H,26,27).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 7786473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).