methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

C16H18O5 — CID 907353

IUPACmethyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
SMILESCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C
InChIInChI=1S/C16H18O5/c1-5-20-13-7-6-11-9(2)12(8-14(17)19-4)16(18)21-15(11)10(13)3/h6-7H,5,8H2,1-4H3
InChIKeyHIAZULZEOYNVFX-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate (PubChem CID 907353) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
PubChem CID907353
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namemethyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
SMILESCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C
InChIInChI=1S/C16H18O5/c1-5-20-13-7-6-11-9(2)12(8-14(17)19-4)16(18)21-15(11)10(13)3/h6-7H,5,8H2,1-4H3
InChIKeyHIAZULZEOYNVFX-UHFFFAOYSA-N
XLogP2.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
CID 1289911
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
CID 2948493
ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2955561
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 6603244
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate?
The IUPAC name of methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate (CID 907353) is methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate is CCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C.
What is the InChIKey of methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate?
The InChIKey is HIAZULZEOYNVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-5-20-13-7-6-11-9(2)12(8-14(17)19-4)16(18)21-15(11)10(13)3/h6-7H,5,8H2,1-4H3.
What are the key properties of methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate?
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate has a molecular weight of 290.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 907353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).