2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid

C27H30O3 — CID 167655273

IUPAC2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
SMILESCc1ccc(CCC(CO)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H30O3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23/h3-12,17,25,28H,13-16,18H2,1-2H3,(H,29,30)
InChIKeyWGUXXGUGERKIFI-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.38
Rot. Bonds9

About 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid

2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid (PubChem CID 167655273) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
PubChem CID167655273
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
SMILESCc1ccc(CCC(CO)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C27H30O3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23/h3-12,17,25,28H,13-16,18H2,1-2H3,(H,29,30)
InChIKeyWGUXXGUGERKIFI-UHFFFAOYSA-N
XLogP5.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid (CID 167655273) is 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid is Cc1ccc(CCC(CO)C(=O)O)cc1CCc1cccc(-c2ccccc2)c1C.
What is the InChIKey of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
The InChIKey is WGUXXGUGERKIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23/h3-12,17,25,28H,13-16,18H2,1-2H3,(H,29,30).
What are the key properties of 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid?
2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid has a molecular weight of 402.53 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid is sourced from PubChem (CID 167655273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).