methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate

C27H30O7 — CID 58420956

IUPACmethyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate
SMILESCCC(C)(CC(C)c1ccc(OC(=O)COc2ccc3oc(=O)c(C)cc3c2)cc1)C(=O)OC
InChIInChI=1S/C27H30O7/c1-6-27(4,26(30)31-5)15-18(3)19-7-9-21(10-8-19)33-24(28)16-32-22-11-12-23-20(14-22)13-17(2)25(29)34-23/h7-14,18H,6,15-16H2,1-5H3
InChIKeyWOKVOOXPIHFYRC-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.17
Rot. Bonds9

About methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate

methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate (PubChem CID 58420956) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate
PubChem CID58420956
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Namemethyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate
SMILESCCC(C)(CC(C)c1ccc(OC(=O)COc2ccc3oc(=O)c(C)cc3c2)cc1)C(=O)OC
InChIInChI=1S/C27H30O7/c1-6-27(4,26(30)31-5)15-18(3)19-7-9-21(10-8-19)33-24(28)16-32-22-11-12-23-20(14-22)13-17(2)25(29)34-23/h7-14,18H,6,15-16H2,1-5H3
InChIKeyWOKVOOXPIHFYRC-UHFFFAOYSA-N
XLogP5.17
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate
CID 58420963
1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate
CID 123763684
(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate
CID 58420972
3-methyl-6-propan-2-ylchromen-2-one
CID 54590794
(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
CID 2160960
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid
CID 155645480
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
2-ethyl-2-methyl-4-(4-methylphenyl)pentanoic acid
CID 155645520
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011041

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate?
The IUPAC name of methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate (CID 58420956) is methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate.
What is the SMILES notation for methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate?
The canonical SMILES for methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate is CCC(C)(CC(C)c1ccc(OC(=O)COc2ccc3oc(=O)c(C)cc3c2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate?
The InChIKey is WOKVOOXPIHFYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O7/c1-6-27(4,26(30)31-5)15-18(3)19-7-9-21(10-8-19)33-24(28)16-32-22-11-12-23-20(14-22)13-17(2)25(29)34-23/h7-14,18H,6,15-16H2,1-5H3.
What are the key properties of methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate?
methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate has a molecular weight of 466.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate is sourced from PubChem (CID 58420956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).