4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate

C23H17ClF4NO4- — CID 154395840

IUPAC4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOc1ccc(C(O)(C(C)c2ccc(-c3ccc(C(=O)[O-])c(F)c3)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C23H18ClF4NO4/c1-12(22(32,23(26,27)28)15-5-8-20(33-2)29-11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(30)31)19(25)10-14/h3-12,32H,1-2H3,(H,30,31)/p-1
InChIKeyKLZQUFPVDOEDBF-UHFFFAOYSA-M
MW482.84 g/mol
LogP4.47
Rot. Bonds6

About 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate

4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 154395840) has the molecular formula C23H17ClF4NO4- and a molecular weight of 482.84 g/mol. Its IUPAC name is 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Name4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate
PubChem CID154395840
Molecular FormulaC23H17ClF4NO4-
Molecular Weight482.84 g/mol
Exact Mass482.08
IUPAC Name4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOc1ccc(C(O)(C(C)c2ccc(-c3ccc(C(=O)[O-])c(F)c3)cc2Cl)C(F)(F)F)cn1
InChIInChI=1S/C23H18ClF4NO4/c1-12(22(32,23(26,27)28)15-5-8-20(33-2)29-11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(30)31)19(25)10-14/h3-12,32H,1-2H3,(H,30,31)/p-1
InChIKeyKLZQUFPVDOEDBF-UHFFFAOYSA-M
XLogP4.47
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
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-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
The IUPAC name of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate (CID 154395840) is 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
The canonical SMILES for 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate is COc1ccc(C(O)(C(C)c2ccc(-c3ccc(C(=O)[O-])c(F)c3)cc2Cl)C(F)(F)F)cn1.
What is the InChIKey of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
The InChIKey is KLZQUFPVDOEDBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18ClF4NO4/c1-12(22(32,23(26,27)28)15-5-8-20(33-2)29-11-15)16-6-3-13(9-18(16)24)14-4-7-17(21(30)31)19(25)10-14/h3-12,32H,1-2H3,(H,30,31)/p-1.
What are the key properties of 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 482.84 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 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-(6-methoxy-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 154395840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).