(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide

C19H15BrFN3O4 — CID 126259043

IUPAC(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C19H15BrFN3O4/c1-27-16-7-12(6-13(9-22)18(25)24-19(23)26)14(20)8-17(16)28-10-11-4-2-3-5-15(11)21/h2-8H,10H2,1H3,(H3,23,24,25,26)/b13-6-
InChIKeyUHGMSIGWCBZRDF-MLPAPPSSSA-N
MW448.25 g/mol
LogP3.28
Rot. Bonds6

About (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide

(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide (PubChem CID 126259043) has the molecular formula C19H15BrFN3O4 and a molecular weight of 448.25 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
PubChem CID126259043
Molecular FormulaC19H15BrFN3O4
Molecular Weight448.25 g/mol
Exact Mass447.02
IUPAC Name(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C19H15BrFN3O4/c1-27-16-7-12(6-13(9-22)18(25)24-19(23)26)14(20)8-17(16)28-10-11-4-2-3-5-15(11)21/h2-8H,10H2,1H3,(H3,23,24,25,26)/b13-6-
InChIKeyUHGMSIGWCBZRDF-MLPAPPSSSA-N
XLogP3.28
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 53.28
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'}

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Related Compounds

(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
CID 126083785
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236172
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375076
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 883669
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126259894
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide (CID 126259043) is (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The InChIKey is UHGMSIGWCBZRDF-MLPAPPSSSA-N. The full InChI is InChI=1S/C19H15BrFN3O4/c1-27-16-7-12(6-13(9-22)18(25)24-19(23)26)14(20)8-17(16)28-10-11-4-2-3-5-15(11)21/h2-8H,10H2,1H3,(H3,23,24,25,26)/b13-6-.
What are the key properties of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide has a molecular weight of 448.25 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126259043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).