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

C23H14BrCl2IN2O2 — CID 124602637

IUPAC(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccc(I)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H14BrCl2IN2O2/c24-17-6-9-21(31-13-14-4-7-18(27)8-5-14)15(11-17)10-16(12-28)23(30)29-20-3-1-2-19(25)22(20)26/h1-11H,13H2,(H,29,30)/b16-10-
InChIKeyXJAKEDKBRZTKRA-YBEGLDIGSA-N
MW628.09 g/mol
LogP7.49
Rot. Bonds6

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

(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124602637) has the molecular formula C23H14BrCl2IN2O2 and a molecular weight of 628.09 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID124602637
Molecular FormulaC23H14BrCl2IN2O2
Molecular Weight628.09 g/mol
Exact Mass625.87
IUPAC Name(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccc(I)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H14BrCl2IN2O2/c24-17-6-9-21(31-13-14-4-7-18(27)8-5-14)15(11-17)10-16(12-28)23(30)29-20-3-1-2-19(25)22(20)26/h1-11H,13H2,(H,29,30)/b16-10-
InChIKeyXJAKEDKBRZTKRA-YBEGLDIGSA-N
XLogP7.49
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.09
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534776
(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276284
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 124541706
(Z)-3-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534650
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124534656
(Z)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534716
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 18229567
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
CID 124602577

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124602637) is (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/c1cc(Br)ccc1OCc1ccc(I)cc1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is XJAKEDKBRZTKRA-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H14BrCl2IN2O2/c24-17-6-9-21(31-13-14-4-7-18(27)8-5-14)15(11-17)10-16(12-28)23(30)29-20-3-1-2-19(25)22(20)26/h1-11H,13H2,(H,29,30)/b16-10-.
What are the key properties of (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 628.09 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).