(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate

C26H30N2O3 — CID 20571554

IUPAC(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCC)cc2C#N)cc1C#N
InChIInChI=1S/C26H30N2O3/c1-3-5-7-8-9-15-30-24-14-12-21(17-23(24)19-28)26(29)31-25-13-11-20(10-6-4-2)16-22(25)18-27/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyCHQVJGNLJJGAEL-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.34
Rot. Bonds12

About (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate

(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate (PubChem CID 20571554) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate.

Molecular Properties

Compound Name(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
PubChem CID20571554
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCC)cc2C#N)cc1C#N
InChIInChI=1S/C26H30N2O3/c1-3-5-7-8-9-15-30-24-14-12-21(17-23(24)19-28)26(29)31-25-13-11-20(10-6-4-2)16-22(25)18-27/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyCHQVJGNLJJGAEL-UHFFFAOYSA-N
XLogP6.34
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.34
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-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(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-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14474366
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
CID 143486220

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate?
The IUPAC name of (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate (CID 20571554) is (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate.
What is the SMILES notation for (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate?
The canonical SMILES for (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CCCC)cc2C#N)cc1C#N.
What is the InChIKey of (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate?
The InChIKey is CHQVJGNLJJGAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-5-7-8-9-15-30-24-14-12-21(17-23(24)19-28)26(29)31-25-13-11-20(10-6-4-2)16-22(25)18-27/h11-14,16-17H,3-10,15H2,1-2H3.
What are the key properties of (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate?
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate has a molecular weight of 418.54 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate is sourced from PubChem (CID 20571554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).