2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid

C23H26F3NO5 — CID 22494068

IUPAC2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
SMILESCCCCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C23H26F3NO5/c1-3-4-11-32-20(22(29)30)13-16-7-10-19(31-2)18(12-16)21(28)27-14-15-5-8-17(9-6-15)23(24,25)26/h5-10,12,20H,3-4,11,13-14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRKAJPUMAMCIKLF-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.46
Rot. Bonds11

About 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid

2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid (PubChem CID 22494068) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
PubChem CID22494068
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
SMILESCCCCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C23H26F3NO5/c1-3-4-11-32-20(22(29)30)13-16-7-10-19(31-2)18(12-16)21(28)27-14-15-5-8-17(9-6-15)23(24,25)26/h5-10,12,20H,3-4,11,13-14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRKAJPUMAMCIKLF-UHFFFAOYSA-N
XLogP4.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid (CID 22494068) is 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid is CCCCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The InChIKey is RKAJPUMAMCIKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-3-4-11-32-20(22(29)30)13-16-7-10-19(31-2)18(12-16)21(28)27-14-15-5-8-17(9-6-15)23(24,25)26/h5-10,12,20H,3-4,11,13-14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid has a molecular weight of 453.46 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 22494068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).