(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one

C22H25BrO3 — CID 7967106

IUPAC(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc(Br)c1OC
InChIInChI=1S/C22H25BrO3/c1-6-26-20-14-15(13-18(23)21(20)25-5)7-12-19(24)16-8-10-17(11-9-16)22(2,3)4/h7-14H,6H2,1-5H3/b12-7+
InChIKeyIJFQLXMLHBNQKL-KPKJPENVSA-N
MW417.34 g/mol
LogP6.05
Rot. Bonds6

About (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one

(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one (PubChem CID 7967106) has the molecular formula C22H25BrO3 and a molecular weight of 417.34 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one
PubChem CID7967106
Molecular FormulaC22H25BrO3
Molecular Weight417.34 g/mol
Exact Mass416.10
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc(Br)c1OC
InChIInChI=1S/C22H25BrO3/c1-6-26-20-14-15(13-18(23)21(20)25-5)7-12-19(24)16-8-10-17(11-9-16)22(2,3)4/h7-14H,6H2,1-5H3/b12-7+
InChIKeyIJFQLXMLHBNQKL-KPKJPENVSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4813599
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24652421
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 7947430
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4812869
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one (CID 7967106) is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The InChIKey is IJFQLXMLHBNQKL-KPKJPENVSA-N. The full InChI is InChI=1S/C22H25BrO3/c1-6-26-20-14-15(13-18(23)21(20)25-5)7-12-19(24)16-8-10-17(11-9-16)22(2,3)4/h7-14H,6H2,1-5H3/b12-7+.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one has a molecular weight of 417.34 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7967106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).