[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate

C27H29F3N2O3 — CID 14495709

IUPAC[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate
SMILESCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCOCC)c(F)c3F)c(F)c2)nc1
InChIInChI=1S/C27H29F3N2O3/c1-3-5-6-7-8-18-16-31-26(32-17-18)20-9-11-21(22(28)15-20)27(33)35-23-12-10-19(13-14-34-4-2)24(29)25(23)30/h9-12,15-17H,3-8,13-14H2,1-2H3
InChIKeyPVGJBCVAHBUCFK-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.48
Rot. Bonds12

About [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate

[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate (PubChem CID 14495709) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate
PubChem CID14495709
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate
SMILESCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCOCC)c(F)c3F)c(F)c2)nc1
InChIInChI=1S/C27H29F3N2O3/c1-3-5-6-7-8-18-16-31-26(32-17-18)20-9-11-21(22(28)15-20)27(33)35-23-12-10-19(13-14-34-4-2)24(29)25(23)30/h9-12,15-17H,3-8,13-14H2,1-2H3
InChIKeyPVGJBCVAHBUCFK-UHFFFAOYSA-N
XLogP6.48
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate (CID 14495709) is [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate is CCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCOCC)c(F)c3F)c(F)c2)nc1.
What is the InChIKey of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
The InChIKey is PVGJBCVAHBUCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-3-5-6-7-8-18-16-31-26(32-17-18)20-9-11-21(22(28)15-20)27(33)35-23-12-10-19(13-14-34-4-2)24(29)25(23)30/h9-12,15-17H,3-8,13-14H2,1-2H3.
What are the key properties of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate has a molecular weight of 486.53 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14495709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).