prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate

C17H17ClO5 — CID 23963113

IUPACprop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
SMILESC=CCOC(=O)COc1cc2oc(=O)cc(CCC)c2cc1Cl
InChIInChI=1S/C17H17ClO5/c1-3-5-11-7-16(19)23-14-9-15(13(18)8-12(11)14)22-10-17(20)21-6-4-2/h4,7-9H,2-3,5-6,10H2,1H3
InChIKeyFDLDADDNDGONRJ-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.51
Rot. Bonds7

About prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate

prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate (PubChem CID 23963113) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
PubChem CID23963113
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Nameprop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
SMILESC=CCOC(=O)COc1cc2oc(=O)cc(CCC)c2cc1Cl
InChIInChI=1S/C17H17ClO5/c1-3-5-11-7-16(19)23-14-9-15(13(18)8-12(11)14)22-10-17(20)21-6-4-2/h4,7-9H,2-3,5-6,10H2,1H3
InChIKeyFDLDADDNDGONRJ-UHFFFAOYSA-N
XLogP3.51
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 3766898
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one
CID 3338256

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate?
The IUPAC name of prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate (CID 23963113) is prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate.
What is the SMILES notation for prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate?
The canonical SMILES for prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate is C=CCOC(=O)COc1cc2oc(=O)cc(CCC)c2cc1Cl.
What is the InChIKey of prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate?
The InChIKey is FDLDADDNDGONRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-3-5-11-7-16(19)23-14-9-15(13(18)8-12(11)14)22-10-17(20)21-6-4-2/h4,7-9H,2-3,5-6,10H2,1H3.
What are the key properties of prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate?
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate has a molecular weight of 336.77 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate is sourced from PubChem (CID 23963113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).