N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide

C18H15BrN2O2 — CID 5244228

IUPACN-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2cccc(Br)c2)cc(C)c1O
InChIInChI=1S/C18H15BrN2O2/c1-11-6-13(7-12(2)17(11)22)8-14(10-20)18(23)21-16-5-3-4-15(19)9-16/h3-9,22H,1-2H3,(H,21,23)
InChIKeyYUWVJFDCVPWOEM-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.32
Rot. Bonds3

About N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide

N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide (PubChem CID 5244228) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
PubChem CID5244228
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC NameN-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2cccc(Br)c2)cc(C)c1O
InChIInChI=1S/C18H15BrN2O2/c1-11-6-13(7-12(2)17(11)22)8-14(10-20)18(23)21-16-5-3-4-15(19)9-16/h3-9,22H,1-2H3,(H,21,23)
InChIKeyYUWVJFDCVPWOEM-UHFFFAOYSA-N
XLogP4.32
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.32
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

N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 21229477
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-fluorophenyl)prop-2-enamide
CID 878957
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide (CID 5244228) is N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2cccc(Br)c2)cc(C)c1O.
What is the InChIKey of N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is YUWVJFDCVPWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-11-6-13(7-12(2)17(11)22)8-14(10-20)18(23)21-16-5-3-4-15(19)9-16/h3-9,22H,1-2H3,(H,21,23).
What are the key properties of N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide?
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 371.23 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 5244228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).