3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid

C31H30O6S — CID 121268442

IUPAC3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)cc1
InChIInChI=1S/C31H30O6S/c1-3-4-23(15-31(34)35)22-6-8-25(9-7-22)36-17-21-5-12-30-28(14-21)29(19-38-30)27-11-10-26(13-20(27)2)37-18-24(33)16-32/h5-14,19,23-24,32-33H,15-18H2,1-2H3,(H,34,35)
InChIKeyZOAVSZIRYWOFGT-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.77
Rot. Bonds11

About 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268442) has the molecular formula C31H30O6S and a molecular weight of 530.64 g/mol. Its IUPAC name is 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268442
Molecular FormulaC31H30O6S
Molecular Weight530.64 g/mol
Exact Mass530.18
IUPAC Name3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)cc1
InChIInChI=1S/C31H30O6S/c1-3-4-23(15-31(34)35)22-6-8-25(9-7-22)36-17-21-5-12-30-28(14-21)29(19-38-30)27-11-10-26(13-20(27)2)37-18-24(33)16-32/h5-14,19,23-24,32-33H,15-18H2,1-2H3,(H,34,35)
InChIKeyZOAVSZIRYWOFGT-UHFFFAOYSA-N
XLogP5.77
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268442) is 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)cc1.
What is the InChIKey of 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is ZOAVSZIRYWOFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O6S/c1-3-4-23(15-31(34)35)22-6-8-25(9-7-22)36-17-21-5-12-30-28(14-21)29(19-38-30)27-11-10-26(13-20(27)2)37-18-24(33)16-32/h5-14,19,23-24,32-33H,15-18H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 530.64 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).