3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C25H18BrCl2FN2O3 — CID 4196559

IUPAC3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C25H18BrCl2FN2O3/c1-2-33-22-12-15(11-18(26)24(22)34-14-16-6-3-4-8-20(16)29)10-17(13-30)25(32)31-21-9-5-7-19(27)23(21)28/h3-12H,2,14H2,1H3,(H,31,32)
InChIKeyWUDZHVPSKHDIPM-UHFFFAOYSA-N
MW564.24 g/mol
LogP7.42
Rot. Bonds8

About 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 4196559) has the molecular formula C25H18BrCl2FN2O3 and a molecular weight of 564.24 g/mol. Its IUPAC name is 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID4196559
Molecular FormulaC25H18BrCl2FN2O3
Molecular Weight564.24 g/mol
Exact Mass561.99
IUPAC Name3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C25H18BrCl2FN2O3/c1-2-33-22-12-15(11-18(26)24(22)34-14-16-6-3-4-8-20(16)29)10-17(13-30)25(32)31-21-9-5-7-19(27)23(21)28/h3-12H,2,14H2,1H3,(H,31,32)
InChIKeyWUDZHVPSKHDIPM-UHFFFAOYSA-N
XLogP7.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.24
LogP ≤ 57.42
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-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534688
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534736
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 1348483
ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 124534549
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126370365
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 98079576
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534545

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 4196559) is 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is WUDZHVPSKHDIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2FN2O3/c1-2-33-22-12-15(11-18(26)24(22)34-14-16-6-3-4-8-20(16)29)10-17(13-30)25(32)31-21-9-5-7-19(27)23(21)28/h3-12H,2,14H2,1H3,(H,31,32).
What are the key properties of 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 564.24 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 4196559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).