(3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one

C21H21NO2 — CID 102438139

IUPAC(3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one
SMILESCCN1CCCc2cc(/C=C3\COc4ccccc4C3=O)ccc21
InChIInChI=1S/C21H21NO2/c1-2-22-11-5-6-16-12-15(9-10-19(16)22)13-17-14-24-20-8-4-3-7-18(20)21(17)23/h3-4,7-10,12-13H,2,5-6,11,14H2,1H3/b17-13+
InChIKeyFSVYQLFYLOIGTE-GHRIWEEISA-N
MW319.40 g/mol
LogP4.12
Rot. Bonds2

About (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one

(3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one (PubChem CID 102438139) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one
PubChem CID102438139
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one
SMILESCCN1CCCc2cc(/C=C3\COc4ccccc4C3=O)ccc21
InChIInChI=1S/C21H21NO2/c1-2-22-11-5-6-16-12-15(9-10-19(16)22)13-17-14-24-20-8-4-3-7-18(20)21(17)23/h3-4,7-10,12-13H,2,5-6,11,14H2,1H3/b17-13+
InChIKeyFSVYQLFYLOIGTE-GHRIWEEISA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one (CID 102438139) is (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one is CCN1CCCc2cc(/C=C3\COc4ccccc4C3=O)ccc21.
What is the InChIKey of (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one?
The InChIKey is FSVYQLFYLOIGTE-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-22-11-5-6-16-12-15(9-10-19(16)22)13-17-14-24-20-8-4-3-7-18(20)21(17)23/h3-4,7-10,12-13H,2,5-6,11,14H2,1H3/b17-13+.
What are the key properties of (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one?
(3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one has a molecular weight of 319.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]chromen-4-one is sourced from PubChem (CID 102438139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).