2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid

C32H29BrO3S — CID 22665457

IUPAC2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
SMILESCCCc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)ccc1OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H29BrO3S/c1-4-10-22-18-23(15-16-26(22)36-27(32(34)35)17-21-11-6-5-7-12-21)29-24-13-8-9-14-25(24)30(33)31-28(29)19(2)20(3)37-31/h5-9,11-16,18,27H,4,10,17H2,1-3H3,(H,34,35)
InChIKeyBDVHLEGHMVGUTI-UHFFFAOYSA-N
MW573.55 g/mol
LogP9.13
Rot. Bonds8

About 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid

2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid (PubChem CID 22665457) has the molecular formula C32H29BrO3S and a molecular weight of 573.55 g/mol. Its IUPAC name is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
PubChem CID22665457
Molecular FormulaC32H29BrO3S
Molecular Weight573.55 g/mol
Exact Mass572.10
IUPAC Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
SMILESCCCc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)ccc1OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H29BrO3S/c1-4-10-22-18-23(15-16-26(22)36-27(32(34)35)17-21-11-6-5-7-12-21)29-24-13-8-9-14-25(24)30(33)31-28(29)19(2)20(3)37-31/h5-9,11-16,18,27H,4,10,17H2,1-3H3,(H,34,35)
InChIKeyBDVHLEGHMVGUTI-UHFFFAOYSA-N
XLogP9.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]-3-phenylpropanoate
CID 54345881
2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
CID 57197188
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
CID 70157499
(2R)-2-[2,6-dibromo-4-(2,3-dimethyl-9-phenylsulfanylbenzo[f][1]benzothiol-4-yl)phenoxy]-4-phenylbutanoic acid
CID 10305790
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
CID 70158528
(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid
CID 142647896
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
CID 70197688
3-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-5-(bromomethoxy)-N-hydroxybenzeneamine oxide
CID 10142878
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
2-(2-bromo-4-phenylphenoxy)pentanoic acid
CID 54792667
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 22462609

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid (CID 22665457) is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid is CCCc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)ccc1OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid?
The InChIKey is BDVHLEGHMVGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrO3S/c1-4-10-22-18-23(15-16-26(22)36-27(32(34)35)17-21-11-6-5-7-12-21)29-24-13-8-9-14-25(24)30(33)31-28(29)19(2)20(3)37-31/h5-9,11-16,18,27H,4,10,17H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid?
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid has a molecular weight of 573.55 g/mol, XLogP of 9.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 22665457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).