methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate

C29H34O5 — CID 54295592

IUPACmethyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCOc2ccc(C(O)CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H34O5/c1-32-29(31)20-13-24-11-16-26(17-12-24)33-21-6-22-34-27-18-14-25(15-19-27)28(30)10-5-9-23-7-3-2-4-8-23/h2-4,7-8,11-12,14-19,28,30H,5-6,9-10,13,20-22H2,1H3
InChIKeySAOKWTXCKZABCI-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.70
Rot. Bonds14

About methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate

methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate (PubChem CID 54295592) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
PubChem CID54295592
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Namemethyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCOc2ccc(C(O)CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H34O5/c1-32-29(31)20-13-24-11-16-26(17-12-24)33-21-6-22-34-27-18-14-25(15-19-27)28(30)10-5-9-23-7-3-2-4-8-23/h2-4,7-8,11-12,14-19,28,30H,5-6,9-10,13,20-22H2,1H3
InChIKeySAOKWTXCKZABCI-UHFFFAOYSA-N
XLogP5.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate with MolForge

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Related Compounds

1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol
CID 19382498
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
3-phenyl-1-(4-propoxyphenyl)propan-1-ol
CID 62795595
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-[4-[amino(phenyl)methyl]phenyl]propanoate
CID 10635677

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate (CID 54295592) is methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCCCOc2ccc(C(O)CCCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate?
The InChIKey is SAOKWTXCKZABCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-32-29(31)20-13-24-11-16-26(17-12-24)33-21-6-22-34-27-18-14-25(15-19-27)28(30)10-5-9-23-7-3-2-4-8-23/h2-4,7-8,11-12,14-19,28,30H,5-6,9-10,13,20-22H2,1H3.
What are the key properties of methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate?
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate has a molecular weight of 462.59 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate is sourced from PubChem (CID 54295592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).