[4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate

C30H36O4 — CID 160680438

IUPAC[4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate
SMILESCCc1cc(-c2ccc(OC(=O)CCc3ccc(C)cc3)cc2)c(C)cc1CCC(CO)CO
InChIInChI=1S/C30H36O4/c1-4-25-18-29(22(3)17-27(25)11-9-24(19-31)20-32)26-12-14-28(15-13-26)34-30(33)16-10-23-7-5-21(2)6-8-23/h5-8,12-15,17-18,24,31-32H,4,9-11,16,19-20H2,1-3H3
InChIKeyHMBAPOGAWYSSET-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.60
Rot. Bonds11

About [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate

[4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate (PubChem CID 160680438) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate
PubChem CID160680438
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name[4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate
SMILESCCc1cc(-c2ccc(OC(=O)CCc3ccc(C)cc3)cc2)c(C)cc1CCC(CO)CO
InChIInChI=1S/C30H36O4/c1-4-25-18-29(22(3)17-27(25)11-9-24(19-31)20-32)26-12-14-28(15-13-26)34-30(33)16-10-23-7-5-21(2)6-8-23/h5-8,12-15,17-18,24,31-32H,4,9-11,16,19-20H2,1-3H3
InChIKeyHMBAPOGAWYSSET-UHFFFAOYSA-N
XLogP5.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
bis(4-methylphenyl) butanedioate
CID 14740597
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
bis(4-methylphenyl) hexanedioate
CID 521615
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674
(3,4-difluorophenyl) 3-[4-(2,3-difluoro-4-propylphenyl)phenyl]propanoate
CID 118858708
2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969

Frequently Asked Questions

What is the IUPAC name of [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate?
The IUPAC name of [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate (CID 160680438) is [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate.
What is the SMILES notation for [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate?
The canonical SMILES for [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate is CCc1cc(-c2ccc(OC(=O)CCc3ccc(C)cc3)cc2)c(C)cc1CCC(CO)CO.
What is the InChIKey of [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate?
The InChIKey is HMBAPOGAWYSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-4-25-18-29(22(3)17-27(25)11-9-24(19-31)20-32)26-12-14-28(15-13-26)34-30(33)16-10-23-7-5-21(2)6-8-23/h5-8,12-15,17-18,24,31-32H,4,9-11,16,19-20H2,1-3H3.
What are the key properties of [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate?
[4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate has a molecular weight of 460.61 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl] 3-(4-methylphenyl)propanoate is sourced from PubChem (CID 160680438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).