(E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

C23H11Br2ClF3N3O4 — CID 126095543

IUPAC(E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H11Br2ClF3N3O4/c24-15-7-12(6-13(11-30)22(33)31-17-3-1-2-16(26)10-17)21(18(25)9-15)36-20-5-4-14(23(27,28)29)8-19(20)32(34)35/h1-10H,(H,31,33)/b13-6+
InChIKeyHUDQMGQQSBAENR-AWNIVKPZSA-N
MW645.61 g/mol
LogP8.13
Rot. Bonds6

About (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

(E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (PubChem CID 126095543) has the molecular formula C23H11Br2ClF3N3O4 and a molecular weight of 645.61 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
PubChem CID126095543
Molecular FormulaC23H11Br2ClF3N3O4
Molecular Weight645.61 g/mol
Exact Mass642.88
IUPAC Name(E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H11Br2ClF3N3O4/c24-15-7-12(6-13(11-30)22(33)31-17-3-1-2-16(26)10-17)21(18(25)9-15)36-20-5-4-14(23(27,28)29)8-19(20)32(34)35/h1-10H,(H,31,33)/b13-6+
InChIKeyHUDQMGQQSBAENR-AWNIVKPZSA-N
XLogP8.13
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.61
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126097162
(Z)-N-(3-chlorophenyl)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126089242
(E)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126099304
(E)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126089060
(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126097210
[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126071782
(E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126099706
(E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126090444
(Z)-2-cyano-N-(3-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 26476841
(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126095033
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126082934
(E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126098564

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (CID 126095543) is (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is N#C/C(=C\c1cc(Br)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?
The InChIKey is HUDQMGQQSBAENR-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H11Br2ClF3N3O4/c24-15-7-12(6-13(11-30)22(33)31-17-3-1-2-16(26)10-17)21(18(25)9-15)36-20-5-4-14(23(27,28)29)8-19(20)32(34)35/h1-10H,(H,31,33)/b13-6+.
What are the key properties of (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?
(E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide has a molecular weight of 645.61 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126095543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).