(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate

C36H44N4O3 — CID 54220410

IUPAC(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ncc(CCCCCCCC)cn3)cc2)c(C#N)c1C#N
InChIInChI=1S/C36H44N4O3/c1-3-5-7-9-11-13-15-23-42-33-21-22-34(32(25-38)31(33)24-37)43-36(41)30-19-17-29(18-20-30)35-39-26-28(27-40-35)16-14-12-10-8-6-4-2/h17-22,26-27H,3-16,23H2,1-2H3
InChIKeyQCEJQMVVATYNNP-UHFFFAOYSA-N
MW580.77 g/mol
LogP9.14
Rot. Bonds19

About (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate

(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 54220410) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID54220410
Molecular FormulaC36H44N4O3
Molecular Weight580.77 g/mol
Exact Mass580.34
IUPAC Name(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ncc(CCCCCCCC)cn3)cc2)c(C#N)c1C#N
InChIInChI=1S/C36H44N4O3/c1-3-5-7-9-11-13-15-23-42-33-21-22-34(32(25-38)31(33)24-37)43-36(41)30-19-17-29(18-20-30)35-39-26-28(27-40-35)16-14-12-10-8-6-4-2/h17-22,26-27H,3-16,23H2,1-2H3
InChIKeyQCEJQMVVATYNNP-UHFFFAOYSA-N
XLogP9.14
TPSA108.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate
CID 54473703
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
CID 20721762
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931

Frequently Asked Questions

What is the IUPAC name of (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate (CID 54220410) is (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ncc(CCCCCCCC)cn3)cc2)c(C#N)c1C#N.
What is the InChIKey of (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is QCEJQMVVATYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O3/c1-3-5-7-9-11-13-15-23-42-33-21-22-34(32(25-38)31(33)24-37)43-36(41)30-19-17-29(18-20-30)35-39-26-28(27-40-35)16-14-12-10-8-6-4-2/h17-22,26-27H,3-16,23H2,1-2H3.
What are the key properties of (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 580.77 g/mol, XLogP of 9.14, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54220410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).