(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide

C17H12BrFN2O2 — CID 124660759

IUPAC(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H12BrFN2O2/c1-23-16-7-6-13(18)9-11(16)8-12(10-20)17(22)21-15-5-3-2-4-14(15)19/h2-9H,1H3,(H,21,22)/b12-8-
InChIKeyTYJCPTIYBBCUMN-WQLSENKSSA-N
MW375.20 g/mol
LogP4.14
Rot. Bonds4

About (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide

(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 124660759) has the molecular formula C17H12BrFN2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
PubChem CID124660759
Molecular FormulaC17H12BrFN2O2
Molecular Weight375.20 g/mol
Exact Mass374.01
IUPAC Name(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H12BrFN2O2/c1-23-16-7-6-13(18)9-11(16)8-12(10-20)17(22)21-15-5-3-2-4-14(15)19/h2-9H,1H3,(H,21,22)/b12-8-
InChIKeyTYJCPTIYBBCUMN-WQLSENKSSA-N
XLogP4.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 3134860
3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 4056064
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 92967950
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280384
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761
3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 5122125

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 124660759) is (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide is COc1ccc(Br)cc1/C=C(/C#N)C(=O)Nc1ccccc1F.
What is the InChIKey of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is TYJCPTIYBBCUMN-WQLSENKSSA-N. The full InChI is InChI=1S/C17H12BrFN2O2/c1-23-16-7-6-13(18)9-11(16)8-12(10-20)17(22)21-15-5-3-2-4-14(15)19/h2-9H,1H3,(H,21,22)/b12-8-.
What are the key properties of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 375.20 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 124660759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).