(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C22H17BrN2O3 — CID 94689484

IUPAC(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)c(Br)c1)C(=O)NCc1ccco1
InChIInChI=1S/C22H17BrN2O3/c23-20-12-17(8-9-21(20)28-15-16-5-2-1-3-6-16)11-18(13-24)22(26)25-14-19-7-4-10-27-19/h1-12H,14-15H2,(H,25,26)/b18-11+
InChIKeyOYPKKAPWHQPLCK-WOJGMQOQSA-N
MW437.29 g/mol
LogP4.84
Rot. Bonds7

About (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 94689484) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID94689484
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)c(Br)c1)C(=O)NCc1ccco1
InChIInChI=1S/C22H17BrN2O3/c23-20-12-17(8-9-21(20)28-15-16-5-2-1-3-6-16)11-18(13-24)22(26)25-14-19-7-4-10-27-19/h1-12H,14-15H2,(H,25,26)/b18-11+
InChIKeyOYPKKAPWHQPLCK-WOJGMQOQSA-N
XLogP4.84
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.84
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

3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 4992063
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19196531
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126227665
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236058
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19203339
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19195328
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 94689484) is (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is N#C/C(=C\c1ccc(OCc2ccccc2)c(Br)c1)C(=O)NCc1ccco1.
What is the InChIKey of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is OYPKKAPWHQPLCK-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c23-20-12-17(8-9-21(20)28-15-16-5-2-1-3-6-16)11-18(13-24)22(26)25-14-19-7-4-10-27-19/h1-12H,14-15H2,(H,25,26)/b18-11+.
What are the key properties of (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 437.29 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 94689484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).