3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one

C24H19BrO2S — CID 57082988

IUPAC3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one
SMILESCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C24H19BrO2S/c1-2-19(22-23(26)20-5-3-4-6-21(20)28-24(22)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-14,19,27H,2H2,1H3
InChIKeyROJLUCQOVKTZIN-UHFFFAOYSA-N
MW451.39 g/mol
LogP6.94
Rot. Bonds4

About 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one

3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one (PubChem CID 57082988) has the molecular formula C24H19BrO2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one
PubChem CID57082988
Molecular FormulaC24H19BrO2S
Molecular Weight451.39 g/mol
Exact Mass450.03
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one
SMILESCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C24H19BrO2S/c1-2-19(22-23(26)20-5-3-4-6-21(20)28-24(22)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-14,19,27H,2H2,1H3
InChIKeyROJLUCQOVKTZIN-UHFFFAOYSA-N
XLogP6.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Difethialone
CID 91771
3-[(4-Bromophenyl)methyl]thiochromen-4-one
CID 2802781
(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52941994
[4-(4-Bromophenyl)phenyl]-(4-methylsulfonylphenyl)methanone
CID 478907
(E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 52942191
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one
CID 52944105
1-(4-Bromophenyl)-3-(4-tert-butylphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2884844
[5-(4-Bromobenzoyl)-4-(4-methylphenyl)thiophen-2-yl]-(4-bromophenyl)methanone
CID 102200530
(e,z)-5-(4-Bromophenylsulfanyl)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 129759333
S-ethyl 2-benzoyl-3-(4-bromophenyl)-3-phenylpropanethioate
CID 132489606
1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone
CID 135021208
3-(3,5-Dibromophenyl)-2-phenylthiochromen-4-one
CID 139044345

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one (CID 57082988) is 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one is CCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one?
The InChIKey is ROJLUCQOVKTZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrO2S/c1-2-19(22-23(26)20-5-3-4-6-21(20)28-24(22)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-14,19,27H,2H2,1H3.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one?
3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one has a molecular weight of 451.39 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-bromophenyl)phenyl]propyl]-2-hydroxythiochromen-4-one is sourced from PubChem (CID 57082988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).