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

C29H22BrFO3S — CID 22665437

IUPAC2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
SMILESCc1sc2c(Br)c3ccccc3c(-c3ccc(OC(Cc4ccccc4)C(=O)O)c(F)c3)c2c1C
InChIInChI=1S/C29H22BrFO3S/c1-16-17(2)35-28-25(16)26(20-10-6-7-11-21(20)27(28)30)19-12-13-23(22(31)15-19)34-24(29(32)33)14-18-8-4-3-5-9-18/h3-13,15,24H,14H2,1-2H3,(H,32,33)
InChIKeyWQYJUZXQLDIQRR-UHFFFAOYSA-N
MW549.46 g/mol
LogP8.31
Rot. Bonds6

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

2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid (PubChem CID 22665437) has the molecular formula C29H22BrFO3S and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
PubChem CID22665437
Molecular FormulaC29H22BrFO3S
Molecular Weight549.46 g/mol
Exact Mass548.05
IUPAC Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
SMILESCc1sc2c(Br)c3ccccc3c(-c3ccc(OC(Cc4ccccc4)C(=O)O)c(F)c3)c2c1C
InChIInChI=1S/C29H22BrFO3S/c1-16-17(2)35-28-25(16)26(20-10-6-7-11-21(20)27(28)30)19-12-13-23(22(31)15-19)34-24(29(32)33)14-18-8-4-3-5-9-18/h3-13,15,24H,14H2,1-2H3,(H,32,33)
InChIKeyWQYJUZXQLDIQRR-UHFFFAOYSA-N
XLogP8.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid (CID 22665437) is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid is Cc1sc2c(Br)c3ccccc3c(-c3ccc(OC(Cc4ccccc4)C(=O)O)c(F)c3)c2c1C.
What is the InChIKey of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
The InChIKey is WQYJUZXQLDIQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrFO3S/c1-16-17(2)35-28-25(16)26(20-10-6-7-11-21(20)27(28)30)19-12-13-23(22(31)15-19)34-24(29(32)33)14-18-8-4-3-5-9-18/h3-13,15,24H,14H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid has a molecular weight of 549.46 g/mol, XLogP of 8.31, 6 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-fluorophenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 22665437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).