1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate

C27H36O6 — CID 58512943

IUPAC1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate
SMILESCOC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CCC(C)=O)cc2)cc1
InChIInChI=1S/C27H36O6/c1-19(28)7-16-26(29)33-21(3)18-32-25-14-10-23(11-15-25)27(4,5)22-8-12-24(13-9-22)31-17-20(2)30-6/h8-15,20-21H,7,16-18H2,1-6H3
InChIKeyDRTWXJALKPDHTP-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.11
Rot. Bonds13

About 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate

1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate (PubChem CID 58512943) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate.

Molecular Properties

Compound Name1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate
PubChem CID58512943
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate
SMILESCOC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CCC(C)=O)cc2)cc1
InChIInChI=1S/C27H36O6/c1-19(28)7-16-26(29)33-21(3)18-32-25-14-10-23(11-15-25)27(4,5)22-8-12-24(13-9-22)31-17-20(2)30-6/h8-15,20-21H,7,16-18H2,1-6H3
InChIKeyDRTWXJALKPDHTP-UHFFFAOYSA-N
XLogP5.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
CID 159905364
1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl 4-acetylbenzoate
CID 20725364
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(4-oxopentanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate;4-methyl-1,3-dioxolan-2-one;methyl 4-(2-hydroxyacetyl)benzoate;methyl 5-hydroxy-4-oxopentanoate
CID 158356874
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 86294595
2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane
CID 89385592
[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
CID 86293637
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate
CID 122607269
[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
CID 118935541
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate?
The IUPAC name of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate (CID 58512943) is 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate.
What is the SMILES notation for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate?
The canonical SMILES for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate is COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CCC(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate?
The InChIKey is DRTWXJALKPDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-19(28)7-16-26(29)33-21(3)18-32-25-14-10-23(11-15-25)27(4,5)22-8-12-24(13-9-22)31-17-20(2)30-6/h8-15,20-21H,7,16-18H2,1-6H3.
What are the key properties of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate?
1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate has a molecular weight of 456.58 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 4-oxopentanoate is sourced from PubChem (CID 58512943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).