2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide

C24H27N3O4 — CID 3134715

IUPAC2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H27N3O4/c1-23(2,3)19-12-15(13-20(21(19)28)24(4,5)6)11-16(14-25)22(29)26-17-7-9-18(10-8-17)27(30)31/h7-13,28H,1-6H3,(H,26,29)
InChIKeyLQHXHERVWBJXDU-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.44
Rot. Bonds4

About 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide

2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 3134715) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID3134715
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H27N3O4/c1-23(2,3)19-12-15(13-20(21(19)28)24(4,5)6)11-16(14-25)22(29)26-17-7-9-18(10-8-17)27(30)31/h7-13,28H,1-6H3,(H,26,29)
InChIKeyLQHXHERVWBJXDU-UHFFFAOYSA-N
XLogP5.44
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3290569
4-[[(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45465646
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 10182002
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide
CID 17372427
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (CID 3134715) is 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is CC(C)(C)c1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LQHXHERVWBJXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-23(2,3)19-12-15(13-20(21(19)28)24(4,5)6)11-16(14-25)22(29)26-17-7-9-18(10-8-17)27(30)31/h7-13,28H,1-6H3,(H,26,29).
What are the key properties of 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3134715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).