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

C29H21BrF2O3 — CID 123160910

IUPAC1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2c(OC)cc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C29H21BrF2O3/c1-34-27-14-4-18(15-25(27)30)3-13-26(33)29-24(20-7-11-23(32)12-8-20)16-21(17-28(29)35-2)19-5-9-22(31)10-6-19/h3-17H,1-2H3
InChIKeyOQWCQTJRBXLUPD-UHFFFAOYSA-N
MW535.38 g/mol
LogP7.97
Rot. Bonds7

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

1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 123160910) has the molecular formula C29H21BrF2O3 and a molecular weight of 535.38 g/mol. Its IUPAC name is 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one
PubChem CID123160910
Molecular FormulaC29H21BrF2O3
Molecular Weight535.38 g/mol
Exact Mass534.06
IUPAC Name1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2c(OC)cc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C29H21BrF2O3/c1-34-27-14-4-18(15-25(27)30)3-13-26(33)29-24(20-7-11-23(32)12-8-20)16-21(17-28(29)35-2)19-5-9-22(31)10-6-19/h3-17H,1-2H3
InChIKeyOQWCQTJRBXLUPD-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 57.97
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)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(2-bromophenyl)prop-2-en-1-one
CID 139083569
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853588
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
(E)-3-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 75412887
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
1-bromo-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-methoxybenzene
CID 130290825
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
2-(4-fluorophenyl)-1-methoxy-4-prop-1-enylbenzene
CID 141071420
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
N-[4-[3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 76878528
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one (CID 123160910) is 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2c(OC)cc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)cc1Br.
What is the InChIKey of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OQWCQTJRBXLUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrF2O3/c1-34-27-14-4-18(15-25(27)30)3-13-26(33)29-24(20-7-11-23(32)12-8-20)16-21(17-28(29)35-2)19-5-9-22(31)10-6-19/h3-17H,1-2H3.
What are the key properties of 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one?
1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 535.38 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(3-bromo-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 123160910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).