1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate

C30H46N2O4 — CID 174689044

IUPAC1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1ccc(C(=O)OCC)c(C(=O)Oc2ccnn2C)c1CCCCCCCC
InChIInChI=1S/C30H46N2O4/c1-5-8-10-12-14-16-18-24-20-21-26(29(33)35-7-3)28(25(24)19-17-15-13-11-9-6-2)30(34)36-27-22-23-31-32(27)4/h20-23H,5-19H2,1-4H3
InChIKeyFZNRJHZKZXSOGI-UHFFFAOYSA-N
MW498.71 g/mol
LogP7.62
Rot. Bonds18

About 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate

1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate (PubChem CID 174689044) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate
PubChem CID174689044
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCc1ccc(C(=O)OCC)c(C(=O)Oc2ccnn2C)c1CCCCCCCC
InChIInChI=1S/C30H46N2O4/c1-5-8-10-12-14-16-18-24-20-21-26(29(33)35-7-3)28(25(24)19-17-15-13-11-9-6-2)30(34)36-27-22-23-31-32(27)4/h20-23H,5-19H2,1-4H3
InChIKeyFZNRJHZKZXSOGI-UHFFFAOYSA-N
XLogP7.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
(2-methylpyrazol-3-yl) 2-[cyclopropylmethyl-(2-phenylimidazol-1-yl)carbamoyl]-3,4-dioctylbenzoate
CID 175287786
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
3,4-dioctylphthalic acid;furan
CID 174919574
ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate
CID 175217483
ethyl 2-(2-methylpyrazol-3-yl)oxyacetate
CID 146256718
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
3,4-dibutylbenzene-1,2-dicarboxamide
CID 175393546

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate (CID 174689044) is 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate is CCCCCCCCc1ccc(C(=O)OCC)c(C(=O)Oc2ccnn2C)c1CCCCCCCC.
What is the InChIKey of 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate?
The InChIKey is FZNRJHZKZXSOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4/c1-5-8-10-12-14-16-18-24-20-21-26(29(33)35-7-3)28(25(24)19-17-15-13-11-9-6-2)30(34)36-27-22-23-31-32(27)4/h20-23H,5-19H2,1-4H3.
What are the key properties of 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate?
1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate has a molecular weight of 498.71 g/mol, XLogP of 7.62, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(2-methylpyrazol-3-yl) 3,4-dioctylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 174689044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).