3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate

C19H21O4- — CID 22557570

IUPAC3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
SMILESO=C([O-])C(Cc1ccc(O)cc1)OCCCCc1ccccc1
InChIInChI=1S/C19H22O4/c20-17-11-9-16(10-12-17)14-18(19(21)22)23-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20H,4-5,8,13-14H2,(H,21,22)/p-1
InChIKeyCYVSYKWHFLECEU-UHFFFAOYSA-M
MW313.37 g/mol
LogP2.09
Rot. Bonds9

About 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate

3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate (PubChem CID 22557570) has the molecular formula C19H21O4- and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
PubChem CID22557570
Molecular FormulaC19H21O4-
Molecular Weight313.37 g/mol
Exact Mass313.14
IUPAC Name3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
SMILESO=C([O-])C(Cc1ccc(O)cc1)OCCCCc1ccccc1
InChIInChI=1S/C19H22O4/c20-17-11-9-16(10-12-17)14-18(19(21)22)23-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20H,4-5,8,13-14H2,(H,21,22)/p-1
InChIKeyCYVSYKWHFLECEU-UHFFFAOYSA-M
XLogP2.09
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate (CID 22557570) is 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate is O=C([O-])C(Cc1ccc(O)cc1)OCCCCc1ccccc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate?
The InChIKey is CYVSYKWHFLECEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22O4/c20-17-11-9-16(10-12-17)14-18(19(21)22)23-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20H,4-5,8,13-14H2,(H,21,22)/p-1.
What are the key properties of 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate?
3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate has a molecular weight of 313.37 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate is sourced from PubChem (CID 22557570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).