2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate

C23H28N4O5 — CID 134241266

IUPAC2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H28N4O5/c1-17(2)23(28)32-16-14-26(13-15-31-18(3)4)21-9-5-19(6-10-21)24-25-20-7-11-22(12-8-20)27(29)30/h5-12,18H,1,13-16H2,2-4H3/b25-24+
InChIKeyHTCRYIBSSOHGNT-OCOZRVBESA-N
MW440.50 g/mol
LogP5.36
Rot. Bonds12

About 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate

2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate (PubChem CID 134241266) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate
PubChem CID134241266
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H28N4O5/c1-17(2)23(28)32-16-14-26(13-15-31-18(3)4)21-9-5-19(6-10-21)24-25-20-7-11-22(12-8-20)27(29)30/h5-12,18H,1,13-16H2,2-4H3/b25-24+
InChIKeyHTCRYIBSSOHGNT-OCOZRVBESA-N
XLogP5.36
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate (CID 134241266) is 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCOC(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate?
The InChIKey is HTCRYIBSSOHGNT-OCOZRVBESA-N. The full InChI is InChI=1S/C23H28N4O5/c1-17(2)23(28)32-16-14-26(13-15-31-18(3)4)21-9-5-19(6-10-21)24-25-20-7-11-22(12-8-20)27(29)30/h5-12,18H,1,13-16H2,2-4H3/b25-24+.
What are the key properties of 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate?
2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 440.50 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134241266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).