2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate

C26H32O6 — CID 118965001

IUPAC2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate
SMILESCCc1cc(-c2ccc(C)c(OC)c2OCCOC(=O)C2CCOCC2)ccc1C(C)=O
InChIInChI=1S/C26H32O6/c1-5-19-16-21(7-9-22(19)18(3)27)23-8-6-17(2)24(29-4)25(23)31-14-15-32-26(28)20-10-12-30-13-11-20/h6-9,16,20H,5,10-15H2,1-4H3
InChIKeyOIYVOLGCEZDGQD-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.78
Rot. Bonds9

About 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate

2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate (PubChem CID 118965001) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate.

Molecular Properties

Compound Name2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate
PubChem CID118965001
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate
SMILESCCc1cc(-c2ccc(C)c(OC)c2OCCOC(=O)C2CCOCC2)ccc1C(C)=O
InChIInChI=1S/C26H32O6/c1-5-19-16-21(7-9-22(19)18(3)27)23-8-6-17(2)24(29-4)25(23)31-14-15-32-26(28)20-10-12-30-13-11-20/h6-9,16,20H,5,10-15H2,1-4H3
InChIKeyOIYVOLGCEZDGQD-UHFFFAOYSA-N
XLogP4.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate
CID 118964931
3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one
CID 118964967
cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate
CID 118964999
2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate
CID 118964820
1-[2,3-bis(2-methoxyethoxy)-4-methylphenyl]ethanone
CID 123152359
1-[2-ethyl-4-[(E)-2-(oxan-4-yl)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]ethanone
CID 177240967
2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate
CID 67462834
2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate
CID 67463982
2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate
CID 71279464
2-methylsulfanylethyl oxane-4-carboxylate
CID 78832546
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanone
CID 106790174
2,3-dimethoxy-4-methylbenzoic acid;morpholine
CID 174644053

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate?
The IUPAC name of 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate (CID 118965001) is 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate.
What is the SMILES notation for 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate?
The canonical SMILES for 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate is CCc1cc(-c2ccc(C)c(OC)c2OCCOC(=O)C2CCOCC2)ccc1C(C)=O.
What is the InChIKey of 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate?
The InChIKey is OIYVOLGCEZDGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-5-19-16-21(7-9-22(19)18(3)27)23-8-6-17(2)24(29-4)25(23)31-14-15-32-26(28)20-10-12-30-13-11-20/h6-9,16,20H,5,10-15H2,1-4H3.
What are the key properties of 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate?
2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate is sourced from PubChem (CID 118965001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).