ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate

C26H31NO5 — CID 10288125

IUPACethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate
SMILESCCOC(=O)CC/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-5-30-25(29)13-8-19(18-6-9-20(10-7-18)26(2,3)4)16-24(28)27-21-11-12-22-23(17-21)32-15-14-31-22/h6-7,9-12,16-17H,5,8,13-15H2,1-4H3,(H,27,28)/b19-16+
InChIKeyBQVRRSBEEJDHHY-KNTRCKAVSA-N
MW437.54 g/mol
LogP5.12
Rot. Bonds7

About ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate

ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate (PubChem CID 10288125) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate
PubChem CID10288125
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate
SMILESCCOC(=O)CC/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H31NO5/c1-5-30-25(29)13-8-19(18-6-9-20(10-7-18)26(2,3)4)16-24(28)27-21-11-12-22-23(17-21)32-15-14-31-22/h6-7,9-12,16-17H,5,8,13-15H2,1-4H3,(H,27,28)/b19-16+
InChIKeyBQVRRSBEEJDHHY-KNTRCKAVSA-N
XLogP5.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate?
The IUPAC name of ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate (CID 10288125) is ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate.
What is the SMILES notation for ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate?
The canonical SMILES for ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate is CCOC(=O)CC/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate?
The InChIKey is BQVRRSBEEJDHHY-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-30-25(29)13-8-19(18-6-9-20(10-7-18)26(2,3)4)16-24(28)27-21-11-12-22-23(17-21)32-15-14-31-22/h6-7,9-12,16-17H,5,8,13-15H2,1-4H3,(H,27,28)/b19-16+.
What are the key properties of ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate?
ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate has a molecular weight of 437.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxohex-4-enoate is sourced from PubChem (CID 10288125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).