(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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Related Compounds

4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
(S)-2-(5-(3-((2-(4-acetylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439713
5-(4-(Pentyloxy)phenyl)-2-(4-pentylphenyl)pyrimidine
CID 36985
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 1491142
4-({[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}methyl)benzoic acid
CID 90319637
US10227360, Example 31
CID 118326684
US10308615, Example 37
CID 124112196
4-[4-(2-Pyridinyl)-2-pyrimidinyl]phenyl 4-methylbenzenecarboxylate
CID 2767846
4-(9-fluoro-5H-chromeno[4,3-d]pyrimidin-2-yl)benzamide
CID 2739899
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
3-(2,4-Diaminophenyl)-1-(3-(4-methylbenzyloxy)phenyl)prop-2-en-1-one
CID 46888230
Ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-isopropyl-amino]methyl]phenoxy]hexanoate
CID 70694678

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).