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

C19H16BrFN2O3 — CID 126083785

IUPAC(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C\c1cc(OC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C19H16BrFN2O3/c1-23-19(24)14(10-22)7-13-8-17(25-2)18(9-15(13)20)26-11-12-5-3-4-6-16(12)21/h3-9H,11H2,1-2H3,(H,23,24)/b14-7-
InChIKeyDQQOCVGFEKSXMR-AUWJEWJLSA-N
MW419.25 g/mol
LogP3.83
Rot. Bonds6

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

(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide (PubChem CID 126083785) has the molecular formula C19H16BrFN2O3 and a molecular weight of 419.25 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
PubChem CID126083785
Molecular FormulaC19H16BrFN2O3
Molecular Weight419.25 g/mol
Exact Mass418.03
IUPAC Name(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C\c1cc(OC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C19H16BrFN2O3/c1-23-19(24)14(10-22)7-13-8-17(25-2)18(9-15(13)20)26-11-12-5-3-4-6-16(12)21/h3-9H,11H2,1-2H3,(H,23,24)/b14-7-
InChIKeyDQQOCVGFEKSXMR-AUWJEWJLSA-N
XLogP3.83
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043
(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
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561
(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
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126249163
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3481131

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide (CID 126083785) is (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C\c1cc(OC)c(OCc2ccccc2F)cc1Br.
What is the InChIKey of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is DQQOCVGFEKSXMR-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H16BrFN2O3/c1-23-19(24)14(10-22)7-13-8-17(25-2)18(9-15(13)20)26-11-12-5-3-4-6-16(12)21/h3-9H,11H2,1-2H3,(H,23,24)/b14-7-.
What are the key properties of (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide?
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 419.25 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 126083785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).