3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide

C17H12Br2N2O3 — CID 2885439

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccccc2Br)cc(Br)c1O
InChIInChI=1S/C17H12Br2N2O3/c1-24-15-8-10(7-13(19)16(15)22)6-11(9-20)17(23)21-14-5-3-2-4-12(14)18/h2-8,22H,1H3,(H,21,23)
InChIKeyLYTCNYGRXYQRSK-UHFFFAOYSA-N
MW452.10 g/mol
LogP4.47
Rot. Bonds4

About 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide (PubChem CID 2885439) has the molecular formula C17H12Br2N2O3 and a molecular weight of 452.10 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
PubChem CID2885439
Molecular FormulaC17H12Br2N2O3
Molecular Weight452.10 g/mol
Exact Mass449.92
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccccc2Br)cc(Br)c1O
InChIInChI=1S/C17H12Br2N2O3/c1-24-15-8-10(7-13(19)16(15)22)6-11(9-20)17(23)21-14-5-3-2-4-12(14)18/h2-8,22H,1H3,(H,21,23)
InChIKeyLYTCNYGRXYQRSK-UHFFFAOYSA-N
XLogP4.47
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.10
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
(Z)-2-cyano-N-(2-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 18530614
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 60528913

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide (CID 2885439) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccccc2Br)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide?
The InChIKey is LYTCNYGRXYQRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O3/c1-24-15-8-10(7-13(19)16(15)22)6-11(9-20)17(23)21-14-5-3-2-4-12(14)18/h2-8,22H,1H3,(H,21,23).
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide has a molecular weight of 452.10 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 2885439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).