(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate

C14H13ClO4 — CID 882078

IUPAC(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate
SMILESCCC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1C
InChIInChI=1S/C14H13ClO4/c1-4-11(16)18-10-6-5-9-7(2)12(15)14(17)19-13(9)8(10)3/h5-6H,4H2,1-3H3
InChIKeyDVDPFUMUVHIWGI-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.38
Rot. Bonds2

About (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate

(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate (PubChem CID 882078) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate.

Molecular Properties

Compound Name(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate
PubChem CID882078
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate
SMILESCCC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1C
InChIInChI=1S/C14H13ClO4/c1-4-11(16)18-10-6-5-9-7(2)12(15)14(17)19-13(9)8(10)3/h5-6H,4H2,1-3H3
InChIKeyDVDPFUMUVHIWGI-UHFFFAOYSA-N
XLogP3.38
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
CID 2915646
(6-methyl-7-propanoyloxydibenzofuran-3-yl) 2-methylprop-2-enoate
CID 170050512
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one
CID 134117573
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyethyl 2-methylprop-2-enoate
CID 21251863
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-chloro-3-methylphenoxy)acetate
CID 7917090

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate?
The IUPAC name of (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate (CID 882078) is (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate.
What is the SMILES notation for (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate?
The canonical SMILES for (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate is CCC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1C.
What is the InChIKey of (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate?
The InChIKey is DVDPFUMUVHIWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-4-11(16)18-10-6-5-9-7(2)12(15)14(17)19-13(9)8(10)3/h5-6H,4H2,1-3H3.
What are the key properties of (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate?
(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate has a molecular weight of 280.71 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate is sourced from PubChem (CID 882078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).