4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate

C32H39NO8 — CID 171768535

IUPAC4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate
SMILESCC(C)OC(=O)C(C)C(CCC(=O)OCCCCOC(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C32H39NO8/c1-21(2)40-30(35)23(5)28(32(37)41-22(3)4)16-17-29(34)38-18-6-7-19-39-31(36)27-14-12-26(13-15-27)25-10-8-24(20-33)9-11-25/h8-15,21-23,28H,6-7,16-19H2,1-5H3
InChIKeyXCYVBPRFGQMOLS-UHFFFAOYSA-N
MW565.66 g/mol
LogP5.64
Rot. Bonds15

About 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate

4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate (PubChem CID 171768535) has the molecular formula C32H39NO8 and a molecular weight of 565.66 g/mol. Its IUPAC name is 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate
PubChem CID171768535
Molecular FormulaC32H39NO8
Molecular Weight565.66 g/mol
Exact Mass565.27
IUPAC Name4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate
SMILESCC(C)OC(=O)C(C)C(CCC(=O)OCCCCOC(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C32H39NO8/c1-21(2)40-30(35)23(5)28(32(37)41-22(3)4)16-17-29(34)38-18-6-7-19-39-31(36)27-14-12-26(13-15-27)25-10-8-24(20-33)9-11-25/h8-15,21-23,28H,6-7,16-19H2,1-5H3
InChIKeyXCYVBPRFGQMOLS-UHFFFAOYSA-N
XLogP5.64
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768337
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
pentyl 4-cyanobenzoate
CID 531615
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
11-bromoundecyl 4-cyanobenzoate
CID 56605379
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
11-sulfanylundecyl 4-cyanobenzoate
CID 56605381
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate (CID 171768535) is 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate is CC(C)OC(=O)C(C)C(CCC(=O)OCCCCOC(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC(C)C.
What is the InChIKey of 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate?
The InChIKey is XCYVBPRFGQMOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO8/c1-21(2)40-30(35)23(5)28(32(37)41-22(3)4)16-17-29(34)38-18-6-7-19-39-31(36)27-14-12-26(13-15-27)25-10-8-24(20-33)9-11-25/h8-15,21-23,28H,6-7,16-19H2,1-5H3.
What are the key properties of 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate?
4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate has a molecular weight of 565.66 g/mol, XLogP of 5.64, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).