[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate

C21H15ClF3NO3 — CID 1477319

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)cc1
InChIInChI=1S/C21H15ClF3NO3/c1-28-16-8-4-14(5-9-16)20(27)29-17-6-2-13(3-7-17)10-19-18(22)11-15(12-26-19)21(23,24)25/h2-9,11-12H,10H2,1H3
InChIKeyFGSQVTDXQDNWPL-UHFFFAOYSA-N
MW421.80 g/mol
LogP5.57
Rot. Bonds5

About [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate (PubChem CID 1477319) has the molecular formula C21H15ClF3NO3 and a molecular weight of 421.80 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate
PubChem CID1477319
Molecular FormulaC21H15ClF3NO3
Molecular Weight421.80 g/mol
Exact Mass421.07
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)cc1
InChIInChI=1S/C21H15ClF3NO3/c1-28-16-8-4-14(5-9-16)20(27)29-17-6-2-13(3-7-17)10-19-18(22)11-15(12-26-19)21(23,24)25/h2-9,11-12H,10H2,1H3
InChIKeyFGSQVTDXQDNWPL-UHFFFAOYSA-N
XLogP5.57
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
2,3-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridine
CID 175075241
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4999008
(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one
CID 40543207
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 150376040
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1480210

Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate (CID 1477319) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)cc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is FGSQVTDXQDNWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO3/c1-28-16-8-4-14(5-9-16)20(27)29-17-6-2-13(3-7-17)10-19-18(22)11-15(12-26-19)21(23,24)25/h2-9,11-12H,10H2,1H3.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 421.80 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 1477319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).