methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate

C25H23ClF3NO5 — CID 172782480

IUPACmethyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1ccc(C(C)C(O)(c2cc(C)c(=O)n(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H23ClF3NO5/c1-14-11-16(13-30(3)22(14)31)24(33,25(27,28)29)15(2)18-10-9-17(12-20(18)26)35-21-8-6-5-7-19(21)23(32)34-4/h5-13,15,33H,1-4H3
InChIKeyOLDSCZNCJVTGQS-UHFFFAOYSA-N
MW509.91 g/mol
LogP5.48
Rot. Bonds6

About methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate

methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate (PubChem CID 172782480) has the molecular formula C25H23ClF3NO5 and a molecular weight of 509.91 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate
PubChem CID172782480
Molecular FormulaC25H23ClF3NO5
Molecular Weight509.91 g/mol
Exact Mass509.12
IUPAC Namemethyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1ccc(C(C)C(O)(c2cc(C)c(=O)n(C)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H23ClF3NO5/c1-14-11-16(13-30(3)22(14)31)24(33,25(27,28)29)15(2)18-10-9-17(12-20(18)26)35-21-8-6-5-7-19(21)23(32)34-4/h5-13,15,33H,1-4H3
InChIKeyOLDSCZNCJVTGQS-UHFFFAOYSA-N
XLogP5.48
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 66699365
methyl 6-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
CID 59508618
methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 59508749
methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 59508675
methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate
CID 89034533
methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
CID 86645877
methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 66697003
methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
CID 87114504
4-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46927243
5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one
CID 57421327
methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 66699013
4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 66699132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?
The IUPAC name of methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate (CID 172782480) is methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate.
What is the SMILES notation for methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?
The canonical SMILES for methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate is COC(=O)c1ccccc1Oc1ccc(C(C)C(O)(c2cc(C)c(=O)n(C)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?
The InChIKey is OLDSCZNCJVTGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO5/c1-14-11-16(13-30(3)22(14)31)24(33,25(27,28)29)15(2)18-10-9-17(12-20(18)26)35-21-8-6-5-7-19(21)23(32)34-4/h5-13,15,33H,1-4H3.
What are the key properties of methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate?
methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate has a molecular weight of 509.91 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate is sourced from PubChem (CID 172782480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).