methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate

C20H22O5 — CID 12706785

IUPACmethyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Oc2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C20H22O5/c1-23-19(21)13-7-15-3-9-17(10-4-15)25-18-11-5-16(6-12-18)8-14-20(22)24-2/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyDUTWGPNVGOQHMH-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.69
Rot. Bonds8

About methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate

methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate (PubChem CID 12706785) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
PubChem CID12706785
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namemethyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Oc2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C20H22O5/c1-23-19(21)13-7-15-3-9-17(10-4-15)25-18-11-5-16(6-12-18)8-14-20(22)24-2/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyDUTWGPNVGOQHMH-UHFFFAOYSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
methyl 3-[4-(1-amino-2-methylpropan-2-yl)oxyphenyl]propanoate
CID 117095103

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate (CID 12706785) is methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate is COC(=O)CCc1ccc(Oc2ccc(CCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate?
The InChIKey is DUTWGPNVGOQHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-23-19(21)13-7-15-3-9-17(10-4-15)25-18-11-5-16(6-12-18)8-14-20(22)24-2/h3-6,9-12H,7-8,13-14H2,1-2H3.
What are the key properties of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate?
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate has a molecular weight of 342.39 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 12706785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).