methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate

C26H29NO4 — CID 89354051

IUPACmethyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(C(=O)OC)c3)cc2)CC1
InChIInChI=1S/C26H29NO4/c1-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)31-23-15-14-22(17-27)24(16-23)26(29)30-2/h10-16,18-19H,3-9H2,1-2H3
InChIKeyOJRICBVYHCOGBY-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.03
Rot. Bonds7

About methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate

methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate (PubChem CID 89354051) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
PubChem CID89354051
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namemethyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(C(=O)OC)c3)cc2)CC1
InChIInChI=1S/C26H29NO4/c1-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)31-23-15-14-22(17-27)24(16-23)26(29)30-2/h10-16,18-19H,3-9H2,1-2H3
InChIKeyOJRICBVYHCOGBY-UHFFFAOYSA-N
XLogP6.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 70522820
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate?
The IUPAC name of methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate (CID 89354051) is methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate.
What is the SMILES notation for methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate?
The canonical SMILES for methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate is CCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(C(=O)OC)c3)cc2)CC1.
What is the InChIKey of methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate?
The InChIKey is OJRICBVYHCOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)31-23-15-14-22(17-27)24(16-23)26(29)30-2/h10-16,18-19H,3-9H2,1-2H3.
What are the key properties of methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate?
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate has a molecular weight of 419.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate is sourced from PubChem (CID 89354051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).