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

C18H16BrFO3 — CID 7515038

IUPAC(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C18H16BrFO3/c1-3-23-17-11-12(10-15(19)18(17)22-2)4-9-16(21)13-5-7-14(20)8-6-13/h4-11H,3H2,1-2H3/b9-4+
InChIKeyKVSQZFRGZUROHR-RUDMXATFSA-N
MW379.23 g/mol
LogP4.89
Rot. Bonds6

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

(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 7515038) has the molecular formula C18H16BrFO3 and a molecular weight of 379.23 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID7515038
Molecular FormulaC18H16BrFO3
Molecular Weight379.23 g/mol
Exact Mass378.03
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C18H16BrFO3/c1-3-23-17-11-12(10-15(19)18(17)22-2)4-9-16(21)13-5-7-14(20)8-6-13/h4-11H,3H2,1-2H3/b9-4+
InChIKeyKVSQZFRGZUROHR-RUDMXATFSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 54.89
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-tert-butylphenyl)prop-2-en-1-one
CID 7967106
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4813599
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
(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
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 7947430
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 7515038) is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is KVSQZFRGZUROHR-RUDMXATFSA-N. The full InChI is InChI=1S/C18H16BrFO3/c1-3-23-17-11-12(10-15(19)18(17)22-2)4-9-16(21)13-5-7-14(20)8-6-13/h4-11H,3H2,1-2H3/b9-4+.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 379.23 g/mol, XLogP of 4.89, 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-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7515038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).