11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

C32H37F5O4 — CID 22718015

IUPAC11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
SMILESO=C(O)C(CCCCCCCCCc1c(-c2ccc(O)cc2)ccc2cc(O)ccc12)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H37F5O4/c33-31(34,32(35,36)37)20-8-10-23(30(40)41)9-6-4-2-1-3-5-7-11-29-27(22-12-15-25(38)16-13-22)18-14-24-21-26(39)17-19-28(24)29/h12-19,21,23,38-39H,1-11,20H2,(H,40,41)
InChIKeySOBQWHOYJMPVGZ-UHFFFAOYSA-N
MW580.63 g/mol
LogP9.65
Rot. Bonds16

About 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (PubChem CID 22718015) has the molecular formula C32H37F5O4 and a molecular weight of 580.63 g/mol. Its IUPAC name is 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.

Molecular Properties

Compound Name11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
PubChem CID22718015
Molecular FormulaC32H37F5O4
Molecular Weight580.63 g/mol
Exact Mass580.26
IUPAC Name11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
SMILESO=C(O)C(CCCCCCCCCc1c(-c2ccc(O)cc2)ccc2cc(O)ccc12)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H37F5O4/c33-31(34,32(35,36)37)20-8-10-23(30(40)41)9-6-4-2-1-3-5-7-11-29-27(22-12-15-25(38)16-13-22)18-14-24-21-26(39)17-19-28(24)29/h12-19,21,23,38-39H,1-11,20H2,(H,40,41)
InChIKeySOBQWHOYJMPVGZ-UHFFFAOYSA-N
XLogP9.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The IUPAC name of 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (CID 22718015) is 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.
What is the SMILES notation for 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The canonical SMILES for 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is O=C(O)C(CCCCCCCCCc1c(-c2ccc(O)cc2)ccc2cc(O)ccc12)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
The InChIKey is SOBQWHOYJMPVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F5O4/c33-31(34,32(35,36)37)20-8-10-23(30(40)41)9-6-4-2-1-3-5-7-11-29-27(22-12-15-25(38)16-13-22)18-14-24-21-26(39)17-19-28(24)29/h12-19,21,23,38-39H,1-11,20H2,(H,40,41).
What are the key properties of 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?
11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid has a molecular weight of 580.63 g/mol, XLogP of 9.65, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is sourced from PubChem (CID 22718015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).