2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid

C28H22O3S — CID 69196417

IUPAC2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid
SMILESO=C(O)C(OC1(c2csc3ccccc23)C=CC(c2ccccc2)=CC1)c1ccccc1
InChIInChI=1S/C28H22O3S/c29-27(30)26(22-11-5-2-6-12-22)31-28(24-19-32-25-14-8-7-13-23(24)25)17-15-21(16-18-28)20-9-3-1-4-10-20/h1-17,19,26H,18H2,(H,29,30)
InChIKeyJIZFOKBHACJEJX-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.98
Rot. Bonds6

About 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid

2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid (PubChem CID 69196417) has the molecular formula C28H22O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid
PubChem CID69196417
Molecular FormulaC28H22O3S
Molecular Weight438.55 g/mol
Exact Mass438.13
IUPAC Name2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid
SMILESO=C(O)C(OC1(c2csc3ccccc23)C=CC(c2ccccc2)=CC1)c1ccccc1
InChIInChI=1S/C28H22O3S/c29-27(30)26(22-11-5-2-6-12-22)31-28(24-19-32-25-14-8-7-13-23(24)25)17-15-21(16-18-28)20-9-3-1-4-10-20/h1-17,19,26H,18H2,(H,29,30)
InChIKeyJIZFOKBHACJEJX-UHFFFAOYSA-N
XLogP6.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid?
The IUPAC name of 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid (CID 69196417) is 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid is O=C(O)C(OC1(c2csc3ccccc23)C=CC(c2ccccc2)=CC1)c1ccccc1.
What is the InChIKey of 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid?
The InChIKey is JIZFOKBHACJEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O3S/c29-27(30)26(22-11-5-2-6-12-22)31-28(24-19-32-25-14-8-7-13-23(24)25)17-15-21(16-18-28)20-9-3-1-4-10-20/h1-17,19,26H,18H2,(H,29,30).
What are the key properties of 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid?
2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid has a molecular weight of 438.55 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-3-yl)-4-phenylcyclohexa-2,4-dien-1-yl]oxy-2-phenylacetic acid is sourced from PubChem (CID 69196417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).