2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate

C29H28O7 — CID 1409463

IUPAC2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate
SMILESCOc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)OCCc2ccccc2)cc1OC
InChIInChI=1S/C29H28O7/c1-18-14-19(2)27-22(15-18)26(31)29(28(36-27)21-10-11-23(32-3)24(16-21)33-4)35-17-25(30)34-13-12-20-8-6-5-7-9-20/h5-11,14-16H,12-13,17H2,1-4H3
InChIKeyFRFCEXHTEOGVRG-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.26
Rot. Bonds9

About 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate

2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate (PubChem CID 1409463) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate.

Molecular Properties

Compound Name2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate
PubChem CID1409463
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate
SMILESCOc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)OCCc2ccccc2)cc1OC
InChIInChI=1S/C29H28O7/c1-18-14-19(2)27-22(15-18)26(31)29(28(36-27)21-10-11-23(32-3)24(16-21)33-4)35-17-25(30)34-13-12-20-8-6-5-7-9-20/h5-11,14-16H,12-13,17H2,1-4H3
InChIKeyFRFCEXHTEOGVRG-UHFFFAOYSA-N
XLogP5.26
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6,8-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 1409332
2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxy-N-(4-ethoxyphenyl)acetamide
CID 1409490
6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
CID 21001406
2-[2-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 1413457
N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide
CID 142651046
2-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2-phenylethoxy)chromen-4-one
CID 59838501
2-[6,8-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3,5-dimethylphenyl)acetamide
CID 1409338
2-(3,4-dimethoxyphenyl)-3-[2-(3,5-dimethylphenoxy)ethoxy]-6,7-dimethylchromen-4-one
CID 20999846
[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite
CID 68975076
3-[2-(1H-indol-3-yl)-2-oxoethoxy]-6,8-dimethyl-2-(4-methylphenyl)chromen-4-one
CID 1409356
2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 4945265

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate?
The IUPAC name of 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate (CID 1409463) is 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate.
What is the SMILES notation for 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate?
The canonical SMILES for 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate is COc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)OCCc2ccccc2)cc1OC.
What is the InChIKey of 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate?
The InChIKey is FRFCEXHTEOGVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7/c1-18-14-19(2)27-22(15-18)26(31)29(28(36-27)21-10-11-23(32-3)24(16-21)33-4)35-17-25(30)34-13-12-20-8-6-5-7-9-20/h5-11,14-16H,12-13,17H2,1-4H3.
What are the key properties of 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate?
2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate has a molecular weight of 488.54 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4-oxochromen-3-yl]oxyacetate is sourced from PubChem (CID 1409463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).