[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate

C19H22N2O3 — CID 166212804

IUPAC[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
SMILESCCCCCCc1ccc(C(=O)COC(=O)c2ncccn2)cc1
InChIInChI=1S/C19H22N2O3/c1-2-3-4-5-7-15-8-10-16(11-9-15)17(22)14-24-19(23)18-20-12-6-13-21-18/h6,8-13H,2-5,7,14H2,1H3
InChIKeyXIARQMBIKQHJQN-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.64
Rot. Bonds9

About [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate

[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate (PubChem CID 166212804) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
PubChem CID166212804
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
SMILESCCCCCCc1ccc(C(=O)COC(=O)c2ncccn2)cc1
InChIInChI=1S/C19H22N2O3/c1-2-3-4-5-7-15-8-10-16(11-9-15)17(22)14-24-19(23)18-20-12-6-13-21-18/h6,8-13H,2-5,7,14H2,1H3
InChIKeyXIARQMBIKQHJQN-UHFFFAOYSA-N
XLogP3.64
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
ethyl 4-octylbenzoate
CID 19591720
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211440
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
4-octylbenzamide;hydrochloride
CID 131740255

Frequently Asked Questions

What is the IUPAC name of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate (CID 166212804) is [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate is CCCCCCc1ccc(C(=O)COC(=O)c2ncccn2)cc1.
What is the InChIKey of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?
The InChIKey is XIARQMBIKQHJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-3-4-5-7-15-8-10-16(11-9-15)17(22)14-24-19(23)18-20-12-6-13-21-18/h6,8-13H,2-5,7,14H2,1H3.
What are the key properties of [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate?
[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate is sourced from PubChem (CID 166212804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).