methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate

C22H18O8 — CID 2000754

IUPACmethyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate
SMILESC=CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(=O)OC)cc3)coc2c1
InChIInChI=1S/C22H18O8/c1-3-10-27-20(23)13-28-16-8-9-17-18(11-16)29-12-19(21(17)24)30-15-6-4-14(5-7-15)22(25)26-2/h3-9,11-12H,1,10,13H2,2H3
InChIKeyHPAHGHAREFISNY-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.48
Rot. Bonds8

About methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate

methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate (PubChem CID 2000754) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate
PubChem CID2000754
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Namemethyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate
SMILESC=CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(=O)OC)cc3)coc2c1
InChIInChI=1S/C22H18O8/c1-3-10-27-20(23)13-28-16-8-9-17-18(11-16)29-12-19(21(17)24)30-15-6-4-14(5-7-15)22(25)26-2/h3-9,11-12H,1,10,13H2,2H3
InChIKeyHPAHGHAREFISNY-UHFFFAOYSA-N
XLogP3.48
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2017265
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 4574769
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
N-tert-butyl-2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 9372519
N-cyclohexyl-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 1192171
2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 2357934
3-(4-methyl-2-oxochromen-7-yl)oxy-7-prop-2-enoxychromen-4-one
CID 23988699
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate (CID 2000754) is methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate is C=CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(=O)OC)cc3)coc2c1.
What is the InChIKey of methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate?
The InChIKey is HPAHGHAREFISNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-3-10-27-20(23)13-28-16-8-9-17-18(11-16)29-12-19(21(17)24)30-15-6-4-14(5-7-15)22(25)26-2/h3-9,11-12H,1,10,13H2,2H3.
What are the key properties of methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate?
methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate has a molecular weight of 410.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 2000754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).