4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

C31H39NO7 — CID 171768337

IUPAC4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCC(C)OC(=O)C(C)C(CC(C)C(=O)OCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C31H39NO7/c1-20(2)38-30(34)23(6)28(31(35)39-21(3)4)18-22(5)29(33)37-17-7-16-36-27-14-12-26(13-15-27)25-10-8-24(19-32)9-11-25/h8-15,20-23,28H,7,16-18H2,1-6H3
InChIKeyGGWYDEVJJNZDON-UHFFFAOYSA-N
MW537.65 g/mol
LogP5.72
Rot. Bonds14

About 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768337) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768337
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Name4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCC(C)OC(=O)C(C)C(CC(C)C(=O)OCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C31H39NO7/c1-20(2)38-30(34)23(6)28(31(35)39-21(3)4)18-22(5)29(33)37-17-7-16-36-27-14-12-26(13-15-27)25-10-8-24(19-32)9-11-25/h8-15,20-23,28H,7,16-18H2,1-6H3
InChIKeyGGWYDEVJJNZDON-UHFFFAOYSA-N
XLogP5.72
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768357
4-O-[4-[4-(4-cyanophenyl)benzoyl]oxybutyl] 1-O,2-O-dipropan-2-yl 1-methylbutane-1,2,4-tricarboxylate
CID 171768535
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
CID 58957613
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate
CID 101440044

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768337) is 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is CC(C)OC(=O)C(C)C(CC(C)C(=O)OCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC(C)C.
What is the InChIKey of 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is GGWYDEVJJNZDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7/c1-20(2)38-30(34)23(6)28(31(35)39-21(3)4)18-22(5)29(33)37-17-7-16-36-27-14-12-26(13-15-27)25-10-8-24(19-32)9-11-25/h8-15,20-23,28H,7,16-18H2,1-6H3.
What are the key properties of 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 537.65 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).