(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one

C22H21BrO4 — CID 67347655

IUPAC(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(Br)cc2)c(OCC=C)c1
InChIInChI=1S/C22H21BrO4/c1-4-12-26-18-14-20(25-3)22(21(15-18)27-13-5-2)19(24)11-8-16-6-9-17(23)10-7-16/h4-11,14-15H,1-2,12-13H2,3H3/b11-8+
InChIKeyXMWRYUGUASAWLH-DHZHZOJOSA-N
MW429.31 g/mol
LogP5.48
Rot. Bonds10

About (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one (PubChem CID 67347655) has the molecular formula C22H21BrO4 and a molecular weight of 429.31 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
PubChem CID67347655
Molecular FormulaC22H21BrO4
Molecular Weight429.31 g/mol
Exact Mass428.06
IUPAC Name(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(Br)cc2)c(OCC=C)c1
InChIInChI=1S/C22H21BrO4/c1-4-12-26-18-14-20(25-3)22(21(15-18)27-13-5-2)19(24)11-8-16-6-9-17(23)10-7-16/h4-11,14-15H,1-2,12-13H2,3H3/b11-8+
InChIKeyXMWRYUGUASAWLH-DHZHZOJOSA-N
XLogP5.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25133926
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 72688828
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
1-(3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849823
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
3-(4-tert-butyl-3,5-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54487750
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one (CID 67347655) is (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one is C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(Br)cc2)c(OCC=C)c1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
The InChIKey is XMWRYUGUASAWLH-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21BrO4/c1-4-12-26-18-14-20(25-3)22(21(15-18)27-13-5-2)19(24)11-8-16-6-9-17(23)10-7-16/h4-11,14-15H,1-2,12-13H2,3H3/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one has a molecular weight of 429.31 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67347655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).