ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate

C24H24O7 — CID 2955561

IUPACethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C)c1ccccc1
InChIInChI=1S/C24H24O7/c1-5-29-24(27)22(16-9-7-6-8-10-16)30-19-12-11-17-14(2)18(13-20(25)28-4)23(26)31-21(17)15(19)3/h6-12,22H,5,13H2,1-4H3
InChIKeyRPPXQTGHESHQQJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.81
Rot. Bonds7

About ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate

ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate (PubChem CID 2955561) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
PubChem CID2955561
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Nameethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C)c1ccccc1
InChIInChI=1S/C24H24O7/c1-5-29-24(27)22(16-9-7-6-8-10-16)30-19-12-11-17-14(2)18(13-20(25)28-4)23(26)31-21(17)15(19)3/h6-12,22H,5,13H2,1-4H3
InChIKeyRPPXQTGHESHQQJ-UHFFFAOYSA-N
XLogP3.81
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate with MolForge

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Related Compounds

methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
CID 1289911
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
CID 2948493
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
CID 2915646
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
CID 1188203
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetate
CID 2277215
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate?
The IUPAC name of ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate (CID 2955561) is ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate.
What is the SMILES notation for ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate?
The canonical SMILES for ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate is CCOC(=O)C(Oc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C)c1ccccc1.
What is the InChIKey of ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate?
The InChIKey is RPPXQTGHESHQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7/c1-5-29-24(27)22(16-9-7-6-8-10-16)30-19-12-11-17-14(2)18(13-20(25)28-4)23(26)31-21(17)15(19)3/h6-12,22H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate?
ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate has a molecular weight of 424.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate is sourced from PubChem (CID 2955561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).