(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one

C28H19BrF2O2 — CID 139083569

IUPAC(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C28H19BrF2O2/c1-33-27-17-21(18-6-11-22(30)12-7-18)16-24(19-8-13-23(31)14-9-19)28(27)26(32)15-10-20-4-2-3-5-25(20)29/h2-17H,1H3/b15-10+
InChIKeyYTRUEGKPMVWBPZ-XNTDXEJSSA-N
MW505.36 g/mol
LogP7.97
Rot. Bonds6

About (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one

(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one (PubChem CID 139083569) has the molecular formula C28H19BrF2O2 and a molecular weight of 505.36 g/mol. Its IUPAC name is (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one
PubChem CID139083569
Molecular FormulaC28H19BrF2O2
Molecular Weight505.36 g/mol
Exact Mass504.05
IUPAC Name(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C28H19BrF2O2/c1-33-27-17-21(18-6-11-22(30)12-7-18)16-24(19-8-13-23(31)14-9-19)28(27)26(32)15-10-20-4-2-3-5-25(20)29/h2-17H,1H3/b15-10+
InChIKeyYTRUEGKPMVWBPZ-XNTDXEJSSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one
CID 123160910
(E)-3-[2-(4-fluorophenyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118725330
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
1,2-bis(4-fluorophenyl)-4,5-dimethoxybenzene
CID 118497324
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853588
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one (CID 139083569) is (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one is COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one?
The InChIKey is YTRUEGKPMVWBPZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H19BrF2O2/c1-33-27-17-21(18-6-11-22(30)12-7-18)16-24(19-8-13-23(31)14-9-19)28(27)26(32)15-10-20-4-2-3-5-25(20)29/h2-17H,1H3/b15-10+.
What are the key properties of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one?
(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one has a molecular weight of 505.36 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 139083569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).