[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate

C26H28F2N2O4 — CID 59928940

IUPAC[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate
SMILESCCCCCCCCOc1ncc(-c2ccc(OC(=O)c3ccc(OC)c(F)c3F)cc2)cn1
InChIInChI=1S/C26H28F2N2O4/c1-3-4-5-6-7-8-15-33-26-29-16-19(17-30-26)18-9-11-20(12-10-18)34-25(31)21-13-14-22(32-2)24(28)23(21)27/h9-14,16-17H,3-8,15H2,1-2H3
InChIKeyMTLFSTUIPYGDJF-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.39
Rot. Bonds12

About [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate

[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate (PubChem CID 59928940) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate
PubChem CID59928940
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Name[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate
SMILESCCCCCCCCOc1ncc(-c2ccc(OC(=O)c3ccc(OC)c(F)c3F)cc2)cn1
InChIInChI=1S/C26H28F2N2O4/c1-3-4-5-6-7-8-15-33-26-29-16-19(17-30-26)18-9-11-20(12-10-18)34-25(31)21-13-14-22(32-2)24(28)23(21)27/h9-14,16-17H,3-8,15H2,1-2H3
InChIKeyMTLFSTUIPYGDJF-UHFFFAOYSA-N
XLogP6.39
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
CID 23238465
CID 67843124
CID 67843124
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 77274188
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
CID 67941444
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14669862
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate?
The IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate (CID 59928940) is [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate.
What is the SMILES notation for [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate?
The canonical SMILES for [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate is CCCCCCCCOc1ncc(-c2ccc(OC(=O)c3ccc(OC)c(F)c3F)cc2)cn1.
What is the InChIKey of [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate?
The InChIKey is MTLFSTUIPYGDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-3-4-5-6-7-8-15-33-26-29-16-19(17-30-26)18-9-11-20(12-10-18)34-25(31)21-13-14-22(32-2)24(28)23(21)27/h9-14,16-17H,3-8,15H2,1-2H3.
What are the key properties of [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate?
[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate has a molecular weight of 470.52 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate is sourced from PubChem (CID 59928940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).