3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione

C23H21NO5 — CID 122195411

IUPAC3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione
SMILESC=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(/C=N/OCC)cc1C2=O
InChIInChI=1S/C23H21NO5/c1-4-10-27-18-9-7-8-16-20(18)23(26)21-17(22(16)25)12-15(14-24-29-6-3)13-19(21)28-11-5-2/h4-5,7-9,12-14H,1-2,6,10-11H2,3H3/b24-14+
InChIKeyQSKSYCDLFCFXRS-ZVHZXABRSA-N
MW391.42 g/mol
LogP3.96
Rot. Bonds9

About 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione

3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione (PubChem CID 122195411) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione
PubChem CID122195411
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione
SMILESC=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(/C=N/OCC)cc1C2=O
InChIInChI=1S/C23H21NO5/c1-4-10-27-18-9-7-8-16-20(18)23(26)21-17(22(16)25)12-15(14-24-29-6-3)13-19(21)28-11-5-2/h4-5,7-9,12-14H,1-2,6,10-11H2,3H3/b24-14+
InChIKeyQSKSYCDLFCFXRS-ZVHZXABRSA-N
XLogP3.96
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128
1-[(E)-hex-2-enoxy]anthracene-9,10-dione
CID 15716447
1-hydroxy-5-prop-2-enoxy-2-prop-2-enylanthracene-9,10-dione
CID 11023639
2-(1,2-dihydroxypropyl)-1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970606
1-(3-methylbut-2-enoxy)anthracene-9,10-dione
CID 86244771
5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
CID 170644964
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
3-amino-1,8-bis(4-oxopentoxy)anthracene-9,10-dione
CID 175991995
1,5-bis(2-methylprop-2-enoxy)anthracene-9,10-dione
CID 11131833

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione?
The IUPAC name of 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione (CID 122195411) is 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione.
What is the SMILES notation for 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione?
The canonical SMILES for 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione is C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(/C=N/OCC)cc1C2=O.
What is the InChIKey of 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione?
The InChIKey is QSKSYCDLFCFXRS-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21NO5/c1-4-10-27-18-9-7-8-16-20(18)23(26)21-17(22(16)25)12-15(14-24-29-6-3)13-19(21)28-11-5-2/h4-5,7-9,12-14H,1-2,6,10-11H2,3H3/b24-14+.
What are the key properties of 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione?
3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione has a molecular weight of 391.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-ethoxyiminomethyl]-1,8-bis(prop-2-enoxy)anthracene-9,10-dione is sourced from PubChem (CID 122195411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).