(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C24H18BrFN2O3 — CID 2372213

IUPAC(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18BrFN2O3/c1-30-22-4-2-3-17(23(22)31-15-16-5-7-19(25)8-6-16)13-18(14-27)24(29)28-21-11-9-20(26)10-12-21/h2-13H,15H2,1H3,(H,28,29)/b18-13-
InChIKeyWZXAHACKXBJJGT-AQTBWJFISA-N
MW481.32 g/mol
LogP5.72
Rot. Bonds7

About (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 2372213) has the molecular formula C24H18BrFN2O3 and a molecular weight of 481.32 g/mol. Its IUPAC name is (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID2372213
Molecular FormulaC24H18BrFN2O3
Molecular Weight481.32 g/mol
Exact Mass480.05
IUPAC Name(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18BrFN2O3/c1-30-22-4-2-3-17(23(22)31-15-16-5-7-19(25)8-6-16)13-18(14-27)24(29)28-21-11-9-20(26)10-12-21/h2-13H,15H2,1H3,(H,28,29)/b18-13-
InChIKeyWZXAHACKXBJJGT-AQTBWJFISA-N
XLogP5.72
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.32
LogP ≤ 55.72
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

(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6113269
3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 4056064
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193319
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 2372363
methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126052714
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 2372213) is (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1OCc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is WZXAHACKXBJJGT-AQTBWJFISA-N. The full InChI is InChI=1S/C24H18BrFN2O3/c1-30-22-4-2-3-17(23(22)31-15-16-5-7-19(25)8-6-16)13-18(14-27)24(29)28-21-11-9-20(26)10-12-21/h2-13H,15H2,1H3,(H,28,29)/b18-13-.
What are the key properties of (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 481.32 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2372213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).