[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate

C44H34N2O10 — CID 162222921

IUPAC[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H19NO5.C19H15NO5/c1-2-24(27)30-16-15-29-22-11-9-21(10-12-22)25(28)31-23-13-7-20(8-14-23)19-5-3-18(17-26)4-6-19;1-2-18(21)24-12-11-23-16-9-5-15(6-10-16)19(22)25-17-7-3-14(13-20)4-8-17/h2-14H,1,15-16H2;2-10H,1,11-12H2
InChIKeyZUJGBWFCCHRWST-UHFFFAOYSA-N
MW750.76 g/mol
LogP7.44
Rot. Bonds15

About [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate

[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate (PubChem CID 162222921) has the molecular formula C44H34N2O10 and a molecular weight of 750.76 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
PubChem CID162222921
Molecular FormulaC44H34N2O10
Molecular Weight750.76 g/mol
Exact Mass750.22
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H19NO5.C19H15NO5/c1-2-24(27)30-16-15-29-22-11-9-21(10-12-22)25(28)31-23-13-7-20(8-14-23)19-5-3-18(17-26)4-6-19;1-2-18(21)24-12-11-23-16-9-5-15(6-10-16)19(22)25-17-7-3-14(13-20)4-8-17/h2-14H,1,15-16H2;2-10H,1,11-12H2
InChIKeyZUJGBWFCCHRWST-UHFFFAOYSA-N
XLogP7.44
TPSA171.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate
CID 89370586
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
CID 175624912
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate (CID 162222921) is [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate is C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate?
The InChIKey is ZUJGBWFCCHRWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5.C19H15NO5/c1-2-24(27)30-16-15-29-22-11-9-21(10-12-22)25(28)31-23-13-7-20(8-14-23)19-5-3-18(17-26)4-6-19;1-2-18(21)24-12-11-23-16-9-5-15(6-10-16)19(22)25-17-7-3-14(13-20)4-8-17/h2-14H,1,15-16H2;2-10H,1,11-12H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate has a molecular weight of 750.76 g/mol, XLogP of 7.44, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate is sourced from PubChem (CID 162222921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).