(2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate

C30H36F2N2O3 — CID 14495707

IUPAC(2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C30H36F2N2O3/c1-3-5-7-9-10-12-22-20-33-29(34-21-22)23-13-15-24(16-14-23)30(35)37-26-18-17-25(27(31)28(26)32)36-19-11-8-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyKTBORFBMQQIYPM-UHFFFAOYSA-N
MW510.63 g/mol
LogP8.11
Rot. Bonds15

About (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate

(2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 14495707) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID14495707
Molecular FormulaC30H36F2N2O3
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name(2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C30H36F2N2O3/c1-3-5-7-9-10-12-22-20-33-29(34-21-22)23-13-15-24(16-14-23)30(35)37-26-18-17-25(27(31)28(26)32)36-19-11-8-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyKTBORFBMQQIYPM-UHFFFAOYSA-N
XLogP8.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 58.11
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 (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate (CID 14495707) is (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OCCCCCC)c(F)c3F)cc2)nc1.
What is the InChIKey of (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is KTBORFBMQQIYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c1-3-5-7-9-10-12-22-20-33-29(34-21-22)23-13-15-24(16-14-23)30(35)37-26-18-17-25(27(31)28(26)32)36-19-11-8-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3.
What are the key properties of (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
(2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 510.63 g/mol, XLogP of 8.11, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-hexoxyphenyl) 4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14495707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).