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

C24H27BrN2O2 — CID 3290569

IUPACN-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H27BrN2O2/c1-23(2,3)19-12-15(13-20(21(19)28)24(4,5)6)11-16(14-26)22(29)27-18-9-7-17(25)8-10-18/h7-13,28H,1-6H3,(H,27,29)
InChIKeyMTDMOHHIPSUKOL-UHFFFAOYSA-N
MW455.40 g/mol
LogP6.30
Rot. Bonds3

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

N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide (PubChem CID 3290569) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
PubChem CID3290569
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC NameN-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H27BrN2O2/c1-23(2,3)19-12-15(13-20(21(19)28)24(4,5)6)11-16(14-26)22(29)27-18-9-7-17(25)8-10-18/h7-13,28H,1-6H3,(H,27,29)
InChIKeyMTDMOHHIPSUKOL-UHFFFAOYSA-N
XLogP6.30
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3068706
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide (CID 3290569) is N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide is CC(C)(C)c1cc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
The InChIKey is MTDMOHHIPSUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-23(2,3)19-12-15(13-20(21(19)28)24(4,5)6)11-16(14-26)22(29)27-18-9-7-17(25)8-10-18/h7-13,28H,1-6H3,(H,27,29).
What are the key properties of N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide has a molecular weight of 455.40 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3290569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).