methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate

C25H22Cl2F3NO5 — CID 46940903

IUPACmethyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C25H22Cl2F3NO5/c1-14(24(33,25(28,29)30)17-8-9-31-22(27)11-17)19-7-6-18(12-20(19)26)36-13-16-5-4-15(23(32)35-3)10-21(16)34-2/h4-12,14,33H,13H2,1-3H3
InChIKeyXEHVMBGDGYFQBA-UHFFFAOYSA-N
MW544.35 g/mol
LogP6.32
Rot. Bonds8

About methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate

methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate (PubChem CID 46940903) has the molecular formula C25H22Cl2F3NO5 and a molecular weight of 544.35 g/mol. Its IUPAC name is methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate
PubChem CID46940903
Molecular FormulaC25H22Cl2F3NO5
Molecular Weight544.35 g/mol
Exact Mass543.08
IUPAC Namemethyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C25H22Cl2F3NO5/c1-14(24(33,25(28,29)30)17-8-9-31-22(27)11-17)19-7-6-18(12-20(19)26)36-13-16-5-4-15(23(32)35-3)10-21(16)34-2/h4-12,14,33H,13H2,1-3H3
InChIKeyXEHVMBGDGYFQBA-UHFFFAOYSA-N
XLogP6.32
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.35
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(hydroxymethyl)benzoate
CID 76314129
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-4-yl)benzoic acid
CID 11464169
US10752596, Example 142
CID 138654006
3-{4-[3-Chloro-5-(2-pyridin-3-yl-4-trifluoromethyl-phenoxy)-phenoxy]-2-methyl-phenyl}-propionic acid
CID 11466684
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048355
3-Chloro-5-(3,3-dichloroprop-2-enyloxy)-2-[3-(5-trifluoromethylpyrid-2-yloxy)-propyloxy]benzoic acid
CID 22318624
3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-carboxylic acid methyl ester
CID 46939952
3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-3-carboxylic acid ethyl ester
CID 46940022
4-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940109
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940110
2-[4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
CID 46940465
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate (CID 46940903) is methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate is COC(=O)c1ccc(COc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c(OC)c1.
What is the InChIKey of methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
The InChIKey is XEHVMBGDGYFQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3NO5/c1-14(24(33,25(28,29)30)17-8-9-31-22(27)11-17)19-7-6-18(12-20(19)26)36-13-16-5-4-15(23(32)35-3)10-21(16)34-2/h4-12,14,33H,13H2,1-3H3.
What are the key properties of methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate?
methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate has a molecular weight of 544.35 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoate is sourced from PubChem (CID 46940903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).