(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C23H15Br2ClN2O2 — CID 124540871

IUPAC(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15Br2ClN2O2/c24-18-6-4-15(5-7-18)14-30-22-9-8-19(25)11-16(22)10-17(13-27)23(29)28-21-3-1-2-20(26)12-21/h1-12H,14H2,(H,28,29)/b17-10+
InChIKeyULVNPAJTZAKUEE-LICLKQGHSA-N
MW546.65 g/mol
LogP6.99
Rot. Bonds6

About (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 124540871) has the molecular formula C23H15Br2ClN2O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID124540871
Molecular FormulaC23H15Br2ClN2O2
Molecular Weight546.65 g/mol
Exact Mass543.92
IUPAC Name(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H15Br2ClN2O2/c24-18-6-4-15(5-7-18)14-30-22-9-8-19(25)11-16(22)10-17(13-27)23(29)28-21-3-1-2-20(26)12-21/h1-12H,14H2,(H,28,29)/b17-10+
InChIKeyULVNPAJTZAKUEE-LICLKQGHSA-N
XLogP6.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.99
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

4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3892722
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
CID 126115348
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602637
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17276064
(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276284

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 124540871) is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is ULVNPAJTZAKUEE-LICLKQGHSA-N. The full InChI is InChI=1S/C23H15Br2ClN2O2/c24-18-6-4-15(5-7-18)14-30-22-9-8-19(25)11-16(22)10-17(13-27)23(29)28-21-3-1-2-20(26)12-21/h1-12H,14H2,(H,28,29)/b17-10+.
What are the key properties of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 546.65 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 124540871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).