4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate

C20H15NO4 — CID 102484228

IUPAC4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate
SMILESC#CCOC(=O)CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H15NO4/c1-2-13-24-19(22)11-12-20(23)25-18-9-7-17(8-10-18)16-5-3-15(14-21)4-6-16/h1,3-10H,11-13H2
InChIKeyOQLLLNAPRXZWQG-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.09
Rot. Bonds6

About 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate

4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate (PubChem CID 102484228) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate.

Molecular Properties

Compound Name4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate
PubChem CID102484228
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate
SMILESC#CCOC(=O)CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H15NO4/c1-2-13-24-19(22)11-12-20(23)25-18-9-7-17(8-10-18)16-5-3-15(14-21)4-6-16/h1,3-10H,11-13H2
InChIKeyOQLLLNAPRXZWQG-UHFFFAOYSA-N
XLogP3.09
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
(4-cyanophenyl) 4-bromobutanoate
CID 532372
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
CID 102100017
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
(4-cyanophenyl) propanoate
CID 643285
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
CID 166204348
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
(4-cyanophenyl) 6-chlorohexanoate
CID 532385
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
CID 101258067

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate?
The IUPAC name of 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate (CID 102484228) is 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate.
What is the SMILES notation for 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate?
The canonical SMILES for 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate is C#CCOC(=O)CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate?
The InChIKey is OQLLLNAPRXZWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-2-13-24-19(22)11-12-20(23)25-18-9-7-17(8-10-18)16-5-3-15(14-21)4-6-16/h1,3-10H,11-13H2.
What are the key properties of 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate?
4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate has a molecular weight of 333.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate is sourced from PubChem (CID 102484228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).