2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid

C27H28F3NO5 — CID 10323814

IUPAC2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C(F)(F)F)c1Oc1ccc(O)c(CN(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C27H28F3NO5/c1-17(2)31(14-19-7-5-4-6-8-19)15-20-12-21(9-10-24(20)32)36-26-18(3)11-22(35-16-25(33)34)13-23(26)27(28,29)30/h4-13,17,32H,14-16H2,1-3H3,(H,33,34)
InChIKeyBDAVVYNHXGTIIW-UHFFFAOYSA-N
MW503.52 g/mol
LogP6.39
Rot. Bonds10

About 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid

2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 10323814) has the molecular formula C27H28F3NO5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID10323814
Molecular FormulaC27H28F3NO5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Name2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C(F)(F)F)c1Oc1ccc(O)c(CN(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C27H28F3NO5/c1-17(2)31(14-19-7-5-4-6-8-19)15-20-12-21(9-10-24(20)32)36-26-18(3)11-22(35-16-25(33)34)13-23(26)27(28,29)30/h4-13,17,32H,14-16H2,1-3H3,(H,33,34)
InChIKeyBDAVVYNHXGTIIW-UHFFFAOYSA-N
XLogP6.39
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid (CID 10323814) is 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C(F)(F)F)c1Oc1ccc(O)c(CN(Cc2ccccc2)C(C)C)c1.
What is the InChIKey of 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is BDAVVYNHXGTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5/c1-17(2)31(14-19-7-5-4-6-8-19)15-20-12-21(9-10-24(20)32)36-26-18(3)11-22(35-16-25(33)34)13-23(26)27(28,29)30/h4-13,17,32H,14-16H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 503.52 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 10323814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).