7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one

C23H23NO4 — CID 89098687

IUPAC7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/C(=O)c3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C23H23NO4/c1-4-24(5-2)18-12-10-16-14-17(23(26)28-22(16)15-18)11-13-20(25)19-8-6-7-9-21(19)27-3/h6-15H,4-5H2,1-3H3/b13-11+
InChIKeyCBXMEOHDAHBADN-ACCUITESSA-N
MW377.44 g/mol
LogP4.54
Rot. Bonds7

About 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one

7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one (PubChem CID 89098687) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
PubChem CID89098687
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/C(=O)c3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C23H23NO4/c1-4-24(5-2)18-12-10-16-14-17(23(26)28-22(16)15-18)11-13-20(25)19-8-6-7-9-21(19)27-3/h6-15H,4-5H2,1-3H3/b13-11+
InChIKeyCBXMEOHDAHBADN-ACCUITESSA-N
XLogP4.54
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.54
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'}

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Related Compounds

7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
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-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one
CID 175337881
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
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
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
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-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one (CID 89098687) is 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one is CCN(CC)c1ccc2cc(/C=C/C(=O)c3ccccc3OC)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one?
The InChIKey is CBXMEOHDAHBADN-ACCUITESSA-N. The full InChI is InChI=1S/C23H23NO4/c1-4-24(5-2)18-12-10-16-14-17(23(26)28-22(16)15-18)11-13-20(25)19-8-6-7-9-21(19)27-3/h6-15H,4-5H2,1-3H3/b13-11+.
What are the key properties of 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one?
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one has a molecular weight of 377.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one is sourced from PubChem (CID 89098687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).