ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate

C24H30O6 — CID 3063023

IUPACethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2ccc(OC(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30O6/c1-7-27-21(25)23(3,4)29-19-13-9-17(10-14-19)18-11-15-20(16-12-18)30-24(5,6)22(26)28-8-2/h9-16H,7-8H2,1-6H3
InChIKeyATCKCQQANSHFIY-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.79
Rot. Bonds9

About ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate (PubChem CID 3063023) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
PubChem CID3063023
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Nameethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2ccc(OC(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H30O6/c1-7-27-21(25)23(3,4)29-19-13-9-17(10-14-19)18-11-15-20(16-12-18)30-24(5,6)22(26)28-8-2/h9-16H,7-8H2,1-6H3
InChIKeyATCKCQQANSHFIY-UHFFFAOYSA-N
XLogP4.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
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CID 159600538
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-[4-[5-(2-aminoethyl)-2-pyridinyl]phenoxy]-2-methylpropanoate
CID 58148701
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate (CID 3063023) is ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(-c2ccc(OC(C)(C)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate?
The InChIKey is ATCKCQQANSHFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-7-27-21(25)23(3,4)29-19-13-9-17(10-14-19)18-11-15-20(16-12-18)30-24(5,6)22(26)28-8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate has a molecular weight of 414.50 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 3063023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).