3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid

C42H44O5 — CID 10232933

IUPAC3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2cccc3ccccc23)ccc1OCC(=O)O
InChIInChI=1S/C42H44O5/c1-27(2)20-34-22-29(13-19-41(43)44)12-16-38(34)32-14-17-39(33-15-18-40(47-26-42(45)46)36(25-33)21-28(3)4)35(24-32)23-31-10-7-9-30-8-5-6-11-37(30)31/h5-12,14-18,22,24-25,27-28H,13,19-21,23,26H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyIOPUZOIMJHRZMR-UHFFFAOYSA-N
MW628.81 g/mol
LogP9.64
Rot. Bonds14

About 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid

3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 10232933) has the molecular formula C42H44O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid
PubChem CID10232933
Molecular FormulaC42H44O5
Molecular Weight628.81 g/mol
Exact Mass628.32
IUPAC Name3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2cccc3ccccc23)ccc1OCC(=O)O
InChIInChI=1S/C42H44O5/c1-27(2)20-34-22-29(13-19-41(43)44)12-16-38(34)32-14-17-39(33-15-18-40(47-26-42(45)46)36(25-33)21-28(3)4)35(24-32)23-31-10-7-9-30-8-5-6-11-37(30)31/h5-12,14-18,22,24-25,27-28H,13,19-21,23,26H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyIOPUZOIMJHRZMR-UHFFFAOYSA-N
XLogP9.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2r)-3-Phenyl-2-{[2'-(Propan-2-Yl)biphenyl-4-Yl]oxy}propanoic Acid
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(S)-3-[4-((E)-3-Biphenyl-4-yl-3-phenyl-allyloxy)-phenyl]-2-ethoxy-propionic acid
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CID 44321548
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CID 38104
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CID 60457
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CID 327338

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid (CID 10232933) is 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2cccc3ccccc23)ccc1OCC(=O)O.
What is the InChIKey of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is IOPUZOIMJHRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O5/c1-27(2)20-34-22-29(13-19-41(43)44)12-16-38(34)32-14-17-39(33-15-18-40(47-26-42(45)46)36(25-33)21-28(3)4)35(24-32)23-31-10-7-9-30-8-5-6-11-37(30)31/h5-12,14-18,22,24-25,27-28H,13,19-21,23,26H2,1-4H3,(H,43,44)(H,45,46).
What are the key properties of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 628.81 g/mol, XLogP of 9.64, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 10232933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).