(2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate

C20H14ClF3N2O3 — CID 175314190

IUPAC(2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
SMILESCc1nc(Oc2ccc(C(=O)OCc3ccccc3Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N2O3/c1-12-25-17(20(22,23)24)10-18(26-12)29-15-8-6-13(7-9-15)19(27)28-11-14-4-2-3-5-16(14)21/h2-10H,11H2,1H3
InChIKeyMQBVECZTDZBXFB-UHFFFAOYSA-N
MW422.79 g/mol
LogP5.61
Rot. Bonds5

About (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate

(2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate (PubChem CID 175314190) has the molecular formula C20H14ClF3N2O3 and a molecular weight of 422.79 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
PubChem CID175314190
Molecular FormulaC20H14ClF3N2O3
Molecular Weight422.79 g/mol
Exact Mass422.06
IUPAC Name(2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
SMILESCc1nc(Oc2ccc(C(=O)OCc3ccccc3Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N2O3/c1-12-25-17(20(22,23)24)10-18(26-12)29-15-8-6-13(7-9-15)19(27)28-11-14-4-2-3-5-16(14)21/h2-10H,11H2,1H3
InChIKeyMQBVECZTDZBXFB-UHFFFAOYSA-N
XLogP5.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1929655
CID 1929655
CID 705813
CID 705813
CID 659862
CID 659862
CID 1476061
CID 1476061
CID 71655073
CID 71655073
CID 1476072
CID 1476072
CID 718387
CID 718387
CID 1476068
CID 1476068
CID 1478947
CID 1478947
CID 3237582
CID 3237582
CID 71654851
CID 71654851
CID 71654920
CID 71654920

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
The IUPAC name of (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate (CID 175314190) is (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate is Cc1nc(Oc2ccc(C(=O)OCc3ccccc3Cl)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
The InChIKey is MQBVECZTDZBXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3/c1-12-25-17(20(22,23)24)10-18(26-12)29-15-8-6-13(7-9-15)19(27)28-11-14-4-2-3-5-16(14)21/h2-10H,11H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
(2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate has a molecular weight of 422.79 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 175314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).