12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid

C33H38F6O4 — CID 22718020

IUPAC12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid
SMILESO=C(O)C(CCCCCCCCCCc1c(-c2ccc(O)cc2F)ccc2cc(O)ccc12)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H38F6O4/c34-30-21-25(41)15-18-29(30)28-16-13-23-20-24(40)14-17-26(23)27(28)12-8-6-4-2-1-3-5-7-10-22(31(42)43)11-9-19-32(35,36)33(37,38)39/h13-18,20-22,40-41H,1-12,19H2,(H,42,43)
InChIKeyOXEUVNFTDUMQNO-UHFFFAOYSA-N
MW612.65 g/mol
LogP10.18
Rot. Bonds17

About 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid

12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid (PubChem CID 22718020) has the molecular formula C33H38F6O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid.

Molecular Properties

Compound Name12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid
PubChem CID22718020
Molecular FormulaC33H38F6O4
Molecular Weight612.65 g/mol
Exact Mass612.27
IUPAC Name12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid
SMILESO=C(O)C(CCCCCCCCCCc1c(-c2ccc(O)cc2F)ccc2cc(O)ccc12)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H38F6O4/c34-30-21-25(41)15-18-29(30)28-16-13-23-20-24(40)14-17-26(23)27(28)12-8-6-4-2-1-3-5-7-10-22(31(42)43)11-9-19-32(35,36)33(37,38)39/h13-18,20-22,40-41H,1-12,19H2,(H,42,43)
InChIKeyOXEUVNFTDUMQNO-UHFFFAOYSA-N
XLogP10.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 510.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid?
The IUPAC name of 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid (CID 22718020) is 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid.
What is the SMILES notation for 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid?
The canonical SMILES for 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid is O=C(O)C(CCCCCCCCCCc1c(-c2ccc(O)cc2F)ccc2cc(O)ccc12)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid?
The InChIKey is OXEUVNFTDUMQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6O4/c34-30-21-25(41)15-18-29(30)28-16-13-23-20-24(40)14-17-26(23)27(28)12-8-6-4-2-1-3-5-7-10-22(31(42)43)11-9-19-32(35,36)33(37,38)39/h13-18,20-22,40-41H,1-12,19H2,(H,42,43).
What are the key properties of 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid?
12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid has a molecular weight of 612.65 g/mol, XLogP of 10.18, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(2-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid is sourced from PubChem (CID 22718020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).