[2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate

C23H29F3N2O4 — CID 14718830

IUPAC[2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate
SMILESCOCc1c(F)c(F)c(COC(=O)C(c2cnc(C(C)C)nc2)C(C)(C)C)c(OC)c1F
InChIInChI=1S/C23H29F3N2O4/c1-12(2)21-27-8-13(9-28-21)16(23(3,4)5)22(29)32-11-15-18(25)17(24)14(10-30-6)19(26)20(15)31-7/h8-9,12,16H,10-11H2,1-7H3
InChIKeyGCTFQSINNKCZLV-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.05
Rot. Bonds8

About [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate

[2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate (PubChem CID 14718830) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate.

Molecular Properties

Compound Name[2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate
PubChem CID14718830
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name[2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate
SMILESCOCc1c(F)c(F)c(COC(=O)C(c2cnc(C(C)C)nc2)C(C)(C)C)c(OC)c1F
InChIInChI=1S/C23H29F3N2O4/c1-12(2)21-27-8-13(9-28-21)16(23(3,4)5)22(29)32-11-15-18(25)17(24)14(10-30-6)19(26)20(15)31-7/h8-9,12,16H,10-11H2,1-7H3
InChIKeyGCTFQSINNKCZLV-UHFFFAOYSA-N
XLogP5.05
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate?
The IUPAC name of [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate (CID 14718830) is [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate.
What is the SMILES notation for [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate?
The canonical SMILES for [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate is COCc1c(F)c(F)c(COC(=O)C(c2cnc(C(C)C)nc2)C(C)(C)C)c(OC)c1F.
What is the InChIKey of [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate?
The InChIKey is GCTFQSINNKCZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O4/c1-12(2)21-27-8-13(9-28-21)16(23(3,4)5)22(29)32-11-15-18(25)17(24)14(10-30-6)19(26)20(15)31-7/h8-9,12,16H,10-11H2,1-7H3.
What are the key properties of [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate?
[2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate has a molecular weight of 454.49 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate is sourced from PubChem (CID 14718830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).