ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate

C22H26N2O7 — CID 86671989

IUPACethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
SMILESCCOC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C22H26N2O7/c1-2-28-21(27)24-13-22(14-24)12-17(25)16-11-15(6-8-18(16)30-22)7-9-19(26)23-31-20-5-3-4-10-29-20/h6-9,11,20H,2-5,10,12-14H2,1H3,(H,23,26)/b9-7+
InChIKeyHVKZXMGBZZLYRY-VQHVLOKHSA-N
MW430.46 g/mol
LogP2.45
Rot. Bonds5

About ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate

ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate (PubChem CID 86671989) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
PubChem CID86671989
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Nameethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
SMILESCCOC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C22H26N2O7/c1-2-28-21(27)24-13-22(14-24)12-17(25)16-11-15(6-8-18(16)30-22)7-9-19(26)23-31-20-5-3-4-10-29-20/h6-9,11,20H,2-5,10,12-14H2,1H3,(H,23,26)/b9-7+
InChIKeyHVKZXMGBZZLYRY-VQHVLOKHSA-N
XLogP2.45
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
The IUPAC name of ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate (CID 86671989) is ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
The canonical SMILES for ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate is CCOC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1.
What is the InChIKey of ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
The InChIKey is HVKZXMGBZZLYRY-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-2-28-21(27)24-13-22(14-24)12-17(25)16-11-15(6-8-18(16)30-22)7-9-19(26)23-31-20-5-3-4-10-29-20/h6-9,11,20H,2-5,10,12-14H2,1H3,(H,23,26)/b9-7+.
What are the key properties of ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate?
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 86671989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).