(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C24H15BrClF3N2O2 — CID 126250202

IUPAC(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15BrClF3N2O2/c25-20-10-16(11-21(26)22(20)33-14-15-5-2-1-3-6-15)9-17(13-30)23(32)31-19-8-4-7-18(12-19)24(27,28)29/h1-12H,14H2,(H,31,32)/b17-9-
InChIKeyWLQIPNZRUVHKER-MFOYZWKCSA-N
MW535.75 g/mol
LogP7.25
Rot. Bonds6

About (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126250202) has the molecular formula C24H15BrClF3N2O2 and a molecular weight of 535.75 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126250202
Molecular FormulaC24H15BrClF3N2O2
Molecular Weight535.75 g/mol
Exact Mass534.00
IUPAC Name(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15BrClF3N2O2/c25-20-10-16(11-21(26)22(20)33-14-15-5-2-1-3-6-15)9-17(13-30)23(32)31-19-8-4-7-18(12-19)24(27,28)29/h1-12H,14H2,(H,31,32)/b17-9-
InChIKeyWLQIPNZRUVHKER-MFOYZWKCSA-N
XLogP7.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126054578
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126063883
(E)-2-cyano-3-[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126056488
5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
CID 1278488
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126273595
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126239080
(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126052677
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126255594
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126250202) is (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WLQIPNZRUVHKER-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H15BrClF3N2O2/c25-20-10-16(11-21(26)22(20)33-14-15-5-2-1-3-6-15)9-17(13-30)23(32)31-19-8-4-7-18(12-19)24(27,28)29/h1-12H,14H2,(H,31,32)/b17-9-.
What are the key properties of (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 535.75 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126250202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).