4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate

C44H40N10O4 — CID 91185357

IUPAC4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC(O)CO)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1.Cc1cc(/N=N/c2ccc(C#N)cc2)ccc1C#N
InChIInChI=1S/C29H30N6O4.C15H10N4/c1-20(2)29(38)39-15-14-35(18-27(37)19-36)26-11-8-24(9-12-26)32-34-28-13-10-25(16-21(28)3)33-31-23-6-4-22(17-30)5-7-23;1-11-8-15(7-4-13(11)10-17)19-18-14-5-2-12(9-16)3-6-14/h4-13,16,27,36-37H,1,14-15,18-19H2,2-3H3;2-8H,1H3/b33-31+,34-32+;19-18+
InChIKeyKUBDOEJDNZCJRY-JVAYWKITSA-N
MW772.87 g/mol
LogP10.13
Rot. Bonds14

About 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate

4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate (PubChem CID 91185357) has the molecular formula C44H40N10O4 and a molecular weight of 772.87 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate
PubChem CID91185357
Molecular FormulaC44H40N10O4
Molecular Weight772.87 g/mol
Exact Mass772.32
IUPAC Name4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC(O)CO)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1.Cc1cc(/N=N/c2ccc(C#N)cc2)ccc1C#N
InChIInChI=1S/C29H30N6O4.C15H10N4/c1-20(2)29(38)39-15-14-35(18-27(37)19-36)26-11-8-24(9-12-26)32-34-28-13-10-25(16-21(28)3)33-31-23-6-4-22(17-30)5-7-23;1-11-8-15(7-4-13(11)10-17)19-18-14-5-2-12(9-16)3-6-14/h4-13,16,27,36-37H,1,14-15,18-19H2,2-3H3;2-8H,1H3/b33-31+,34-32+;19-18+
InChIKeyKUBDOEJDNZCJRY-JVAYWKITSA-N
XLogP10.13
TPSA215.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
CID 161275025
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile
CID 59073295
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
(2R)-N-[2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl]-N,2-dimethylbutanamide
CID 89374958
2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 11113587
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674496

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate (CID 91185357) is 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CC(O)CO)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#N)cc3)cc2C)cc1.Cc1cc(/N=N/c2ccc(C#N)cc2)ccc1C#N.
What is the InChIKey of 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate?
The InChIKey is KUBDOEJDNZCJRY-JVAYWKITSA-N. The full InChI is InChI=1S/C29H30N6O4.C15H10N4/c1-20(2)29(38)39-15-14-35(18-27(37)19-36)26-11-8-24(9-12-26)32-34-28-13-10-25(16-21(28)3)33-31-23-6-4-22(17-30)5-7-23;1-11-8-15(7-4-13(11)10-17)19-18-14-5-2-12(9-16)3-6-14/h4-13,16,27,36-37H,1,14-15,18-19H2,2-3H3;2-8H,1H3/b33-31+,34-32+;19-18+.
What are the key properties of 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate?
4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 772.87 g/mol, XLogP of 10.13, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91185357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).