benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate

C25H20O7 — CID 1182996

IUPACbenzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(Oc2coc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C25H20O7/c1-28-18-7-9-19(10-8-18)32-23-15-30-22-13-20(11-12-21(22)25(23)27)29-16-24(26)31-14-17-5-3-2-4-6-17/h2-13,15H,14,16H2,1H3
InChIKeyALVHNVKLPJPZSH-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.72
Rot. Bonds8

About benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate

benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate (PubChem CID 1182996) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
PubChem CID1182996
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Namebenzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(Oc2coc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C25H20O7/c1-28-18-7-9-19(10-8-18)32-23-15-30-22-13-20(11-12-21(22)25(23)27)29-16-24(26)31-14-17-5-3-2-4-6-17/h2-13,15H,14,16H2,1H3
InChIKeyALVHNVKLPJPZSH-UHFFFAOYSA-N
XLogP4.72
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 1182909
3-(4-methoxyphenoxy)-7-[(3-methylphenyl)methoxy]chromen-4-one
CID 1033895
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
7-[(4-fluorophenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 1182864
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
N-cyclohexyl-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 1192171
7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 163138200
methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate
CID 2000754
methyl 3-(4-hydroxyphenyl)-2-[[2-(4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]propanoate
CID 3769565
benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
benzyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxybutanoate
CID 23879037

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate (CID 1182996) is benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate is COc1ccc(Oc2coc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is ALVHNVKLPJPZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-28-18-7-9-19(10-8-18)32-23-15-30-22-13-20(11-12-21(22)25(23)27)29-16-24(26)31-14-17-5-3-2-4-6-17/h2-13,15H,14,16H2,1H3.
What are the key properties of benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate?
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 432.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).