3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid

C19H22O4 — CID 16735096

IUPAC3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid
SMILESCOCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H22O4/c1-22-12-5-13-23-17-10-8-16(9-11-17)18(14-19(20)21)15-6-3-2-4-7-15/h2-4,6-11,18H,5,12-14H2,1H3,(H,20,21)
InChIKeyVRTOWOHFJJFDDR-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.71
Rot. Bonds9

About 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid

3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid (PubChem CID 16735096) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid
PubChem CID16735096
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid
SMILESCOCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H22O4/c1-22-12-5-13-23-17-10-8-16(9-11-17)18(14-19(20)21)15-6-3-2-4-7-15/h2-4,6-11,18H,5,12-14H2,1H3,(H,20,21)
InChIKeyVRTOWOHFJJFDDR-UHFFFAOYSA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid (CID 16735096) is 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid is COCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid?
The InChIKey is VRTOWOHFJJFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-22-12-5-13-23-17-10-8-16(9-11-17)18(14-19(20)21)15-6-3-2-4-7-15/h2-4,6-11,18H,5,12-14H2,1H3,(H,20,21).
What are the key properties of 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid?
3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropoxy)phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 16735096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).