(4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate

C30H43FN2O3 — CID 57320578

IUPAC(4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(OC(=O)c2cnc(C3(CCCCC)CCCCC3)nc2F)cc1
InChIInChI=1S/C30H43FN2O3/c1-3-5-7-8-9-14-22-35-24-15-17-25(18-16-24)36-28(34)26-23-32-29(33-27(26)31)30(19-11-6-4-2)20-12-10-13-21-30/h15-18,23H,3-14,19-22H2,1-2H3
InChIKeyNNSGGEDWBRRCDZ-UHFFFAOYSA-N
MW498.68 g/mol
LogP8.36
Rot. Bonds15

About (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate

(4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate (PubChem CID 57320578) has the molecular formula C30H43FN2O3 and a molecular weight of 498.68 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate
PubChem CID57320578
Molecular FormulaC30H43FN2O3
Molecular Weight498.68 g/mol
Exact Mass498.33
IUPAC Name(4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(OC(=O)c2cnc(C3(CCCCC)CCCCC3)nc2F)cc1
InChIInChI=1S/C30H43FN2O3/c1-3-5-7-8-9-14-22-35-24-15-17-25(18-16-24)36-28(34)26-23-32-29(33-27(26)31)30(19-11-6-4-2)20-12-10-13-21-30/h15-18,23H,3-14,19-22H2,1-2H3
InChIKeyNNSGGEDWBRRCDZ-UHFFFAOYSA-N
XLogP8.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 58.36
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

1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
CID 57221787
[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate
CID 70406834

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate (CID 57320578) is (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate is CCCCCCCCOc1ccc(OC(=O)c2cnc(C3(CCCCC)CCCCC3)nc2F)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate?
The InChIKey is NNSGGEDWBRRCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN2O3/c1-3-5-7-8-9-14-22-35-24-15-17-25(18-16-24)36-28(34)26-23-32-29(33-27(26)31)30(19-11-6-4-2)20-12-10-13-21-30/h15-18,23H,3-14,19-22H2,1-2H3.
What are the key properties of (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate?
(4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate has a molecular weight of 498.68 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-fluoro-2-(1-pentylcyclohexyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 57320578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).