(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide

C23H23BrClN3O3 — CID 1236045

IUPAC(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Cl)cc3Br)c2)cn1
InChIInChI=1S/C23H23BrClN3O3/c1-3-28-14-17(13-27-28)12-26-23(29)9-5-16-4-7-21(30-2)18(10-16)15-31-22-8-6-19(25)11-20(22)24/h4-11,13-14H,3,12,15H2,1-2H3,(H,26,29)/b9-5+
InChIKeyAYJBTBJMRJELCE-WEVVVXLNSA-N
MW504.81 g/mol
LogP5.24
Rot. Bonds9

About (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 1236045) has the molecular formula C23H23BrClN3O3 and a molecular weight of 504.81 g/mol. Its IUPAC name is (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID1236045
Molecular FormulaC23H23BrClN3O3
Molecular Weight504.81 g/mol
Exact Mass503.06
IUPAC Name(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Cl)cc3Br)c2)cn1
InChIInChI=1S/C23H23BrClN3O3/c1-3-28-14-17(13-27-28)12-26-23(29)9-5-16-4-7-21(30-2)18(10-16)15-31-22-8-6-19(25)11-20(22)24/h4-11,13-14H,3,12,15H2,1-2H3,(H,26,29)/b9-5+
InChIKeyAYJBTBJMRJELCE-WEVVVXLNSA-N
XLogP5.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 92898635
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 1001142
(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 92903679
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 6283973
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6166879
3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4623200
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
CID 35276225
(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19322741
(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19290573
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19330271

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide (CID 1236045) is (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide is CCn1cc(CNC(=O)/C=C/c2ccc(OC)c(COc3ccc(Cl)cc3Br)c2)cn1.
What is the InChIKey of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is AYJBTBJMRJELCE-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H23BrClN3O3/c1-3-28-14-17(13-27-28)12-26-23(29)9-5-16-4-7-21(30-2)18(10-16)15-31-22-8-6-19(25)11-20(22)24/h4-11,13-14H,3,12,15H2,1-2H3,(H,26,29)/b9-5+.
What are the key properties of (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 504.81 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 1236045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).