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

C18H13BrFN3O3 — CID 126236741

IUPAC(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2F)c(Br)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H13BrFN3O3/c19-14-8-11(7-13(9-21)17(24)23-18(22)25)5-6-16(14)26-10-12-3-1-2-4-15(12)20/h1-8H,10H2,(H3,22,23,24,25)/b13-7-
InChIKeyFISMGDGIIMRHGJ-QPEQYQDCSA-N
MW418.22 g/mol
LogP3.27
Rot. Bonds5

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

(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (PubChem CID 126236741) has the molecular formula C18H13BrFN3O3 and a molecular weight of 418.22 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
PubChem CID126236741
Molecular FormulaC18H13BrFN3O3
Molecular Weight418.22 g/mol
Exact Mass417.01
IUPAC Name(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccccc2F)c(Br)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H13BrFN3O3/c19-14-8-11(7-13(9-21)17(24)23-18(22)25)5-6-16(14)26-10-12-3-1-2-4-15(12)20/h1-8H,10H2,(H3,22,23,24,25)/b13-7-
InChIKeyFISMGDGIIMRHGJ-QPEQYQDCSA-N
XLogP3.27
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.27
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

(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043
(Z)-N-carbamoyl-3-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-2-cyanoprop-2-enamide
CID 126233719
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 2372249
(E)-3-[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 171616665
(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 126246199
2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3352406
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
CID 2240847
(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44807292
prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684680
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
CID 126083785

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide (CID 126236741) is (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is N#C/C(=C/c1ccc(OCc2ccccc2F)c(Br)c1)C(=O)NC(N)=O.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
The InChIKey is FISMGDGIIMRHGJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H13BrFN3O3/c19-14-8-11(7-13(9-21)17(24)23-18(22)25)5-6-16(14)26-10-12-3-1-2-4-15(12)20/h1-8H,10H2,(H3,22,23,24,25)/b13-7-.
What are the key properties of (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide?
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide has a molecular weight of 418.22 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 126236741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).