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

C20H17BrFN3O4 — CID 126236172

IUPAC(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H17BrFN3O4/c1-2-28-17-8-13(7-14(10-23)19(26)25-20(24)27)16(21)9-18(17)29-11-12-3-5-15(22)6-4-12/h3-9H,2,11H2,1H3,(H3,24,25,26,27)/b14-7-
InChIKeyWHUMCSNVZIVICW-AUWJEWJLSA-N
MW462.28 g/mol
LogP3.67
Rot. Bonds7

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

(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (PubChem CID 126236172) has the molecular formula C20H17BrFN3O4 and a molecular weight of 462.28 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
PubChem CID126236172
Molecular FormulaC20H17BrFN3O4
Molecular Weight462.28 g/mol
Exact Mass461.04
IUPAC Name(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H17BrFN3O4/c1-2-28-17-8-13(7-14(10-23)19(26)25-20(24)27)16(21)9-18(17)29-11-12-3-5-15(22)6-4-12/h3-9H,2,11H2,1H3,(H3,24,25,26,27)/b14-7-
InChIKeyWHUMCSNVZIVICW-AUWJEWJLSA-N
XLogP3.67
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.67
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

methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126259894
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
(Z)-3-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534650
(Z)-3-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126244699
(Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534716
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239560
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(Z)-3-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249491
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 124651956

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (CID 126236172) is (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The InChIKey is WHUMCSNVZIVICW-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H17BrFN3O4/c1-2-28-17-8-13(7-14(10-23)19(26)25-20(24)27)16(21)9-18(17)29-11-12-3-5-15(22)6-4-12/h3-9H,2,11H2,1H3,(H3,24,25,26,27)/b14-7-.
What are the key properties of (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide has a molecular weight of 462.28 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126236172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).