7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one

C20H16Cl2O4 — CID 23827898

IUPAC7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(Cl)cc3Cl)ccc12
InChIInChI=1S/C20H16Cl2O4/c1-2-3-12-8-20(24)26-19-10-14(5-7-15(12)19)25-11-18(23)16-6-4-13(21)9-17(16)22/h4-10H,2-3,11H2,1H3
InChIKeyDOGVXAYJZQTSMQ-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.31
Rot. Bonds6

About 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one

7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one (PubChem CID 23827898) has the molecular formula C20H16Cl2O4 and a molecular weight of 391.25 g/mol. Its IUPAC name is 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one.

Molecular Properties

Compound Name7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one
PubChem CID23827898
Molecular FormulaC20H16Cl2O4
Molecular Weight391.25 g/mol
Exact Mass390.04
IUPAC Name7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(Cl)cc3Cl)ccc12
InChIInChI=1S/C20H16Cl2O4/c1-2-3-12-8-20(24)26-19-10-14(5-7-15(12)19)25-11-18(23)16-6-4-13(21)9-17(16)22/h4-10H,2-3,11H2,1H3
InChIKeyDOGVXAYJZQTSMQ-UHFFFAOYSA-N
XLogP5.31
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one
CID 24606245
(2-oxo-4-propylchromen-7-yl) 5,6-dichloropyridine-3-carboxylate
CID 7750795
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 26024046
(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7923726
(4-ethyl-2-oxochromen-7-yl) 2-(2,4-dichlorophenoxy)acetate
CID 7925899
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164
N-(2,6-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 2196142
N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 7643484
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 42967629
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
The IUPAC name of 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one (CID 23827898) is 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one.
What is the SMILES notation for 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
The canonical SMILES for 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCC(=O)c3ccc(Cl)cc3Cl)ccc12.
What is the InChIKey of 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
The InChIKey is DOGVXAYJZQTSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O4/c1-2-3-12-8-20(24)26-19-10-14(5-7-15(12)19)25-11-18(23)16-6-4-13(21)9-17(16)22/h4-10H,2-3,11H2,1H3.
What are the key properties of 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one has a molecular weight of 391.25 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one is sourced from PubChem (CID 23827898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).