methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate

C30H36O7 — CID 67685934

IUPACmethyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(O)cc1.COC(=O)CCc1ccc(OCCCCOc2ccccc2)cc1
InChIInChI=1S/C20H24O4.C10H12O3/c1-22-20(21)14-11-17-9-12-19(13-10-17)24-16-6-5-15-23-18-7-3-2-4-8-18;1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-4,7-10,12-13H,5-6,11,14-16H2,1H3;2-3,5-6,11H,4,7H2,1H3
InChIKeyMELUJPIHODCNJT-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.53
Rot. Bonds13

About methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate

methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate (PubChem CID 67685934) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
PubChem CID67685934
Molecular FormulaC30H36O7
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Namemethyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(O)cc1.COC(=O)CCc1ccc(OCCCCOc2ccccc2)cc1
InChIInChI=1S/C20H24O4.C10H12O3/c1-22-20(21)14-11-17-9-12-19(13-10-17)24-16-6-5-15-23-18-7-3-2-4-8-18;1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-4,7-10,12-13H,5-6,11,14-16H2,1H3;2-3,5-6,11H,4,7H2,1H3
InChIKeyMELUJPIHODCNJT-UHFFFAOYSA-N
XLogP5.53
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate (CID 67685934) is methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate is COC(=O)CCc1ccc(O)cc1.COC(=O)CCc1ccc(OCCCCOc2ccccc2)cc1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate?
The InChIKey is MELUJPIHODCNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4.C10H12O3/c1-22-20(21)14-11-17-9-12-19(13-10-17)24-16-6-5-15-23-18-7-3-2-4-8-18;1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-4,7-10,12-13H,5-6,11,14-16H2,1H3;2-3,5-6,11H,4,7H2,1H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate?
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate has a molecular weight of 508.61 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate is sourced from PubChem (CID 67685934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).