7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one

C25H25NO5 — CID 175337881

IUPAC7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/C(=O)/C=C/c3ccc(OC)c(O)c3)c(=O)oc2c1
InChIInChI=1S/C25H25NO5/c1-4-26(5-2)20-10-8-18-15-19(25(29)31-24(18)16-20)9-12-21(27)11-6-17-7-13-23(30-3)22(28)14-17/h6-16,28H,4-5H2,1-3H3/b11-6+,12-9+
InChIKeyZGGVPLYYQXOPNW-MOPWJCKASA-N
MW419.48 g/mol
LogP4.65
Rot. Bonds8

About 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one

7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one (PubChem CID 175337881) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one
PubChem CID175337881
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/C(=O)/C=C/c3ccc(OC)c(O)c3)c(=O)oc2c1
InChIInChI=1S/C25H25NO5/c1-4-26(5-2)20-10-8-18-15-19(25(29)31-24(18)16-20)9-12-21(27)11-6-17-7-13-23(30-3)22(28)14-17/h6-16,28H,4-5H2,1-3H3/b11-6+,12-9+
InChIKeyZGGVPLYYQXOPNW-MOPWJCKASA-N
XLogP4.65
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
[(1E,3Z,5E)-1-[7-(diethylamino)-2-oxochromen-3-yl]-6-methoxysulfinylhepta-1,3,5-trien-3-yl]-methylazanium;ethane
CID 170959780
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
(1E,6E)-1-[4-(diethylamino)-2-(3-methylbut-2-enoxy)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555312
7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one
CID 155555746
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
7-(diethylamino)-3-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]chromen-2-one
CID 177401762

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one (CID 175337881) is 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one is CCN(CC)c1ccc2cc(/C=C/C(=O)/C=C/c3ccc(OC)c(O)c3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one?
The InChIKey is ZGGVPLYYQXOPNW-MOPWJCKASA-N. The full InChI is InChI=1S/C25H25NO5/c1-4-26(5-2)20-10-8-18-15-19(25(29)31-24(18)16-20)9-12-21(27)11-6-17-7-13-23(30-3)22(28)14-17/h6-16,28H,4-5H2,1-3H3/b11-6+,12-9+.
What are the key properties of 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one?
7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one has a molecular weight of 419.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one is sourced from PubChem (CID 175337881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).