7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one

C22H21NO3 — CID 54500837

IUPAC7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)C=Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H21NO3/c1-3-23(4-2)18-12-11-17-14-19(22(25)26-21(17)15-18)20(24)13-10-16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3
InChIKeyYCHOUXDNWWZEFY-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.54
Rot. Bonds6

About 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one

7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one (PubChem CID 54500837) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one
PubChem CID54500837
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)C=Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H21NO3/c1-3-23(4-2)18-12-11-17-14-19(22(25)26-21(17)15-18)20(24)13-10-16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3
InChIKeyYCHOUXDNWWZEFY-UHFFFAOYSA-N
XLogP4.54
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one (CID 54500837) is 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one is CCN(CC)c1ccc2cc(C(=O)C=Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one?
The InChIKey is YCHOUXDNWWZEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-23(4-2)18-12-11-17-14-19(22(25)26-21(17)15-18)20(24)13-10-16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one?
7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one has a molecular weight of 347.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(3-phenylprop-2-enoyl)chromen-2-one is sourced from PubChem (CID 54500837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).