7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one

C26H27NO4 — CID 154301300

IUPAC7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
SMILESCCOc1ccc(C=CC=CC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C26H27NO4/c1-4-27(5-2)21-14-13-20-17-23(26(29)31-25(20)18-21)24(28)10-8-7-9-19-11-15-22(16-12-19)30-6-3/h7-18H,4-6H2,1-3H3
InChIKeyJFACJGOTFMCWRQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.49
Rot. Bonds9

About 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one

7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one (PubChem CID 154301300) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
PubChem CID154301300
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
SMILESCCOc1ccc(C=CC=CC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIInChI=1S/C26H27NO4/c1-4-27(5-2)21-14-13-20-17-23(26(29)31-25(20)18-21)24(28)10-8-7-9-19-11-15-22(16-12-19)30-6-3/h7-18H,4-6H2,1-3H3
InChIKeyJFACJGOTFMCWRQ-UHFFFAOYSA-N
XLogP5.49
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one (CID 154301300) is 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one is CCOc1ccc(C=CC=CC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1.
What is the InChIKey of 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one?
The InChIKey is JFACJGOTFMCWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-4-27(5-2)21-14-13-20-17-23(26(29)31-25(20)18-21)24(28)10-8-7-9-19-11-15-22(16-12-19)30-6-3/h7-18H,4-6H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one?
7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one has a molecular weight of 417.51 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one is sourced from PubChem (CID 154301300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).