(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

C23H23BrN2O3 — CID 19554668

IUPAC(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c(C)n1
InChIInChI=1S/C23H23BrN2O3/c1-4-26-14-21(16(2)25-26)22(27)11-5-17-6-12-23(28-3)18(13-17)15-29-20-9-7-19(24)8-10-20/h5-14H,4,15H2,1-3H3/b11-5+
InChIKeyWLBVTSIMWVFNES-VZUCSPMQSA-N
MW455.35 g/mol
LogP5.46
Rot. Bonds8

About (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19554668) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19554668
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Name(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c(C)n1
InChIInChI=1S/C23H23BrN2O3/c1-4-26-14-21(16(2)25-26)22(27)11-5-17-6-12-23(28-3)18(13-17)15-29-20-9-7-19(24)8-10-20/h5-14H,4,15H2,1-3H3/b11-5+
InChIKeyWLBVTSIMWVFNES-VZUCSPMQSA-N
XLogP5.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19554886
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554807
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556498
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556612
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 6283973
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250
(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19462853
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553077
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (CID 19554668) is (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c(C)n1.
What is the InChIKey of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is WLBVTSIMWVFNES-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-4-26-14-21(16(2)25-26)22(27)11-5-17-6-12-23(28-3)18(13-17)15-29-20-9-7-19(24)8-10-20/h5-14H,4,15H2,1-3H3/b11-5+.
What are the key properties of (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 455.35 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19554668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).