3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid

C41H40O5 — CID 10189152

IUPAC3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OCC(=O)O)c(Cc3ccccc3)c2)c(Cc2ccccc2)c1
InChIInChI=1S/C41H40O5/c1-28(2)21-34-23-31(14-20-40(42)43)13-17-37(34)32-15-18-38(35(25-32)22-29-9-5-3-6-10-29)33-16-19-39(46-27-41(44)45)36(26-33)24-30-11-7-4-8-12-30/h3-13,15-19,23,25-26,28H,14,20-22,24,27H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyFJHSPDMWUOLOQG-UHFFFAOYSA-N
MW612.77 g/mol
LogP8.88
Rot. Bonds14

About 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid

3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 10189152) has the molecular formula C41H40O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid
PubChem CID10189152
Molecular FormulaC41H40O5
Molecular Weight612.77 g/mol
Exact Mass612.29
IUPAC Name3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OCC(=O)O)c(Cc3ccccc3)c2)c(Cc2ccccc2)c1
InChIInChI=1S/C41H40O5/c1-28(2)21-34-23-31(14-20-40(42)43)13-17-37(34)32-15-18-38(35(25-32)22-29-9-5-3-6-10-29)33-16-19-39(46-27-41(44)45)36(26-33)24-30-11-7-4-8-12-30/h3-13,15-19,23,25-26,28H,14,20-22,24,27H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyFJHSPDMWUOLOQG-UHFFFAOYSA-N
XLogP8.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid (CID 10189152) is 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OCC(=O)O)c(Cc3ccccc3)c2)c(Cc2ccccc2)c1.
What is the InChIKey of 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is FJHSPDMWUOLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O5/c1-28(2)21-34-23-31(14-20-40(42)43)13-17-37(34)32-15-18-38(35(25-32)22-29-9-5-3-6-10-29)33-16-19-39(46-27-41(44)45)36(26-33)24-30-11-7-4-8-12-30/h3-13,15-19,23,25-26,28H,14,20-22,24,27H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 612.77 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-benzyl-4-[3-benzyl-4-(carboxymethoxy)phenyl]phenyl]-3-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 10189152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).