2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate

C27H21N5O4 — CID 11113587

IUPAC2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(C#N)cc3C#N)cc2)cc1
InChIInChI=1S/C27H21N5O4/c1-18(2)27(34)36-14-13-35-24-10-4-20(5-11-24)26(33)30-22-6-8-23(9-7-22)31-32-25-12-3-19(16-28)15-21(25)17-29/h3-12,15H,1,13-14H2,2H3,(H,30,33)/b32-31+
InChIKeyOWRVRUNVKHLQHW-QNEJGDQOSA-N
MW479.50 g/mol
LogP5.60
Rot. Bonds9

About 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 11113587) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID11113587
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(C#N)cc3C#N)cc2)cc1
InChIInChI=1S/C27H21N5O4/c1-18(2)27(34)36-14-13-35-24-10-4-20(5-11-24)26(33)30-22-6-8-23(9-7-22)31-32-25-12-3-19(16-28)15-21(25)17-29/h3-12,15H,1,13-14H2,2H3,(H,30,33)/b32-31+
InChIKeyOWRVRUNVKHLQHW-QNEJGDQOSA-N
XLogP5.60
TPSA136.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
2-[4-[[4-[(4-fluorophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl [iodo(methyl)-λ3-iodanyl]formate
CID 149174607
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
4-[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155797964
N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide
CID 70363990
6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102449853
2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate
CID 87816467

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 11113587) is 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(C#N)cc3C#N)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is OWRVRUNVKHLQHW-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-18(2)27(34)36-14-13-35-24-10-4-20(5-11-24)26(33)30-22-6-8-23(9-7-22)31-32-25-12-3-19(16-28)15-21(25)17-29/h3-12,15H,1,13-14H2,2H3,(H,30,33)/b32-31+.
What are the key properties of 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 479.50 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 11113587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).