5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid

C31H30O3 — CID 151769590

IUPAC5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
SMILESCC(Oc1ccc(C(C)c2ccccc2)cc1C(=O)O)c1ccc(C(C)c2ccccc2)cc1
InChIInChI=1S/C31H30O3/c1-21(24-10-6-4-7-11-24)26-14-16-27(17-15-26)23(3)34-30-19-18-28(20-29(30)31(32)33)22(2)25-12-8-5-9-13-25/h4-23H,1-3H3,(H,32,33)
InChIKeyRSHRIELAQWQXGB-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.83
Rot. Bonds8

About 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid

5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid (PubChem CID 151769590) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
PubChem CID151769590
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
SMILESCC(Oc1ccc(C(C)c2ccccc2)cc1C(=O)O)c1ccc(C(C)c2ccccc2)cc1
InChIInChI=1S/C31H30O3/c1-21(24-10-6-4-7-11-24)26-14-16-27(17-15-26)23(3)34-30-19-18-28(20-29(30)31(32)33)22(2)25-12-8-5-9-13-25/h4-23H,1-3H3,(H,32,33)
InChIKeyRSHRIELAQWQXGB-UHFFFAOYSA-N
XLogP7.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid?
The IUPAC name of 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid (CID 151769590) is 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid.
What is the SMILES notation for 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid?
The canonical SMILES for 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid is CC(Oc1ccc(C(C)c2ccccc2)cc1C(=O)O)c1ccc(C(C)c2ccccc2)cc1.
What is the InChIKey of 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid?
The InChIKey is RSHRIELAQWQXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3/c1-21(24-10-6-4-7-11-24)26-14-16-27(17-15-26)23(3)34-30-19-18-28(20-29(30)31(32)33)22(2)25-12-8-5-9-13-25/h4-23H,1-3H3,(H,32,33).
What are the key properties of 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid?
5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid has a molecular weight of 450.58 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid is sourced from PubChem (CID 151769590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).