ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate

C30H28O9 — CID 5159013

IUPACethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(OC(C(=O)OCC)c3ccccc3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H28O9/c1-5-36-29(32)27(18-10-8-7-9-11-18)38-20-13-14-21-23(17-20)39-28(30(33)37-6-2)25(26(21)31)19-12-15-22(34-3)24(16-19)35-4/h7-17,27H,5-6H2,1-4H3
InChIKeyKOKBENGAMZWMNT-UHFFFAOYSA-N
MW532.55 g/mol
LogP5.34
Rot. Bonds10

About ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate

ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate (PubChem CID 5159013) has the molecular formula C30H28O9 and a molecular weight of 532.55 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
PubChem CID5159013
Molecular FormulaC30H28O9
Molecular Weight532.55 g/mol
Exact Mass532.17
IUPAC Nameethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(OC(C(=O)OCC)c3ccccc3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H28O9/c1-5-36-29(32)27(18-10-8-7-9-11-18)38-20-13-14-21-23(17-20)39-28(30(33)37-6-2)25(26(21)31)19-12-15-22(34-3)24(16-19)35-4/h7-17,27H,5-6H2,1-4H3
InChIKeyKOKBENGAMZWMNT-UHFFFAOYSA-N
XLogP5.34
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy-2-phenylacetate
CID 2938832
3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163128837
ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate
CID 4630206
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
ethyl 3-(4-bromophenyl)-7-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305750
ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305749
ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1332878
ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2062748
ethyl 7-(furan-2-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1303888
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate (CID 5159013) is ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2cc(OC(C(=O)OCC)c3ccccc3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate?
The InChIKey is KOKBENGAMZWMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O9/c1-5-36-29(32)27(18-10-8-7-9-11-18)38-20-13-14-21-23(17-20)39-28(30(33)37-6-2)25(26(21)31)19-12-15-22(34-3)24(16-19)35-4/h7-17,27H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate?
ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate has a molecular weight of 532.55 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 5159013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).