4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid

C29H26O3 — CID 21362910

IUPAC4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C29H26O3/c30-29(31)19-9-13-23-12-4-5-16-26(23)24-14-8-15-25(20-24)27-17-6-7-18-28(27)32-21-22-10-2-1-3-11-22/h1-8,10-12,14-18,20H,9,13,19,21H2,(H,30,31)
InChIKeyLBBIICCAWUTPLB-UHFFFAOYSA-N
MW422.52 g/mol
LogP7.01
Rot. Bonds9

About 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid

4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid (PubChem CID 21362910) has the molecular formula C29H26O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid
PubChem CID21362910
Molecular FormulaC29H26O3
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Name4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C29H26O3/c30-29(31)19-9-13-23-12-4-5-16-26(23)24-14-8-15-25(20-24)27-17-6-7-18-28(27)32-21-22-10-2-1-3-11-22/h1-8,10-12,14-18,20H,9,13,19,21H2,(H,30,31)
InChIKeyLBBIICCAWUTPLB-UHFFFAOYSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid (CID 21362910) is 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid is O=C(O)CCCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1.
What is the InChIKey of 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid?
The InChIKey is LBBIICCAWUTPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3/c30-29(31)19-9-13-23-12-4-5-16-26(23)24-14-8-15-25(20-24)27-17-6-7-18-28(27)32-21-22-10-2-1-3-11-22/h1-8,10-12,14-18,20H,9,13,19,21H2,(H,30,31).
What are the key properties of 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid?
4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid has a molecular weight of 422.52 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-phenylmethoxyphenyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 21362910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).