ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate

C27H24O6 — CID 2005277

IUPACethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccccc4C)ccc3c2=O)cc1
InChIInChI=1S/C27H24O6/c1-4-30-27(29)19-9-11-21(12-10-19)33-26-18(3)32-24-15-22(13-14-23(24)25(26)28)31-16-20-8-6-5-7-17(20)2/h5-15H,4,16H2,1-3H3
InChIKeyYOZSGRQOOZBHGL-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.96
Rot. Bonds7

About ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate

ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate (PubChem CID 2005277) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
PubChem CID2005277
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Nameethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccccc4C)ccc3c2=O)cc1
InChIInChI=1S/C27H24O6/c1-4-30-27(29)19-9-11-21(12-10-19)33-26-18(3)32-24-15-22(13-14-23(24)25(26)28)31-16-20-8-6-5-7-17(20)2/h5-15H,4,16H2,1-3H3
InChIKeyYOZSGRQOOZBHGL-UHFFFAOYSA-N
XLogP5.96
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 2022720
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 2009831
7-[(2-chlorophenyl)methoxy]-2-methyl-3-phenoxychromen-4-one
CID 1109324
[3-(4-ethoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 2008973
ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398773
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568
3-(4-ethoxyphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5415951
N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
CID 163141415

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate (CID 2005277) is ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccccc4C)ccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is YOZSGRQOOZBHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-4-30-27(29)19-9-11-21(12-10-19)33-26-18(3)32-24-15-22(13-14-23(24)25(26)28)31-16-20-8-6-5-7-17(20)2/h5-15H,4,16H2,1-3H3.
What are the key properties of ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 444.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 2005277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).