4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid

C25H23ClF3NO5 — CID 46940730

IUPAC4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1ccc(C(C)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H23ClF3NO5/c1-14-10-18(8-9-30-14)24(33,25(27,28)29)15(2)20-7-6-19(12-21(20)26)35-13-17-5-4-16(23(31)32)11-22(17)34-3/h4-12,15,33H,13H2,1-3H3,(H,31,32)
InChIKeyVEEKCPVSIHBVMD-UHFFFAOYSA-N
MW509.91 g/mol
LogP5.88
Rot. Bonds8

About 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid

4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid (PubChem CID 46940730) has the molecular formula C25H23ClF3NO5 and a molecular weight of 509.91 g/mol. Its IUPAC name is 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
PubChem CID46940730
Molecular FormulaC25H23ClF3NO5
Molecular Weight509.91 g/mol
Exact Mass509.12
IUPAC Name4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1ccc(C(C)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H23ClF3NO5/c1-14-10-18(8-9-30-14)24(33,25(27,28)29)15(2)20-7-6-19(12-21(20)26)35-13-17-5-4-16(23(31)32)11-22(17)34-3/h4-12,15,33H,13H2,1-3H3,(H,31,32)
InChIKeyVEEKCPVSIHBVMD-UHFFFAOYSA-N
XLogP5.88
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid (CID 46940730) is 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1COc1ccc(C(C)C(O)(c2ccnc(C)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid?
The InChIKey is VEEKCPVSIHBVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO5/c1-14-10-18(8-9-30-14)24(33,25(27,28)29)15(2)20-7-6-19(12-21(20)26)35-13-17-5-4-16(23(31)32)11-22(17)34-3/h4-12,15,33H,13H2,1-3H3,(H,31,32).
What are the key properties of 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid?
4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid has a molecular weight of 509.91 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 46940730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).