3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one

C19H18ClNO2 — CID 3518661

IUPAC3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C19H18ClNO2/c1-3-21(4-2)16-9-8-14-11-17(19(22)23-18(14)12-16)13-6-5-7-15(20)10-13/h5-12H,3-4H2,1-2H3
InChIKeyJTNQZUHAKVTVLK-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.96
Rot. Bonds4

About 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one

3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one (PubChem CID 3518661) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
PubChem CID3518661
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C19H18ClNO2/c1-3-21(4-2)16-9-8-14-11-17(19(22)23-18(14)12-16)13-6-5-7-15(20)10-13/h5-12H,3-4H2,1-2H3
InChIKeyJTNQZUHAKVTVLK-UHFFFAOYSA-N
XLogP4.96
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one (CID 3518661) is 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1.
What is the InChIKey of 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one?
The InChIKey is JTNQZUHAKVTVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-3-21(4-2)16-9-8-14-11-17(19(22)23-18(14)12-16)13-6-5-7-15(20)10-13/h5-12H,3-4H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one?
3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one has a molecular weight of 327.81 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 3518661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).