10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid

C32H41F5O4 — CID 20726828

IUPAC10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
SMILESCC1(c2ccc(O)cc2)CCc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C32H41F5O4/c1-30(24-12-14-25(38)15-13-24)20-18-23-21-26(39)16-17-27(23)28(30)11-7-5-3-2-4-6-9-22(29(40)41)10-8-19-31(33,34)32(35,36)37/h12-17,21-22,28,38-39H,2-11,18-20H2,1H3,(H,40,41)
InChIKeyMVLHFOCLAGPANV-UHFFFAOYSA-N
MW584.67 g/mol
LogP9.27
Rot. Bonds15

About 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid

10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid (PubChem CID 20726828) has the molecular formula C32H41F5O4 and a molecular weight of 584.67 g/mol. Its IUPAC name is 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid.

Molecular Properties

Compound Name10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
PubChem CID20726828
Molecular FormulaC32H41F5O4
Molecular Weight584.67 g/mol
Exact Mass584.29
IUPAC Name10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
SMILESCC1(c2ccc(O)cc2)CCc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C32H41F5O4/c1-30(24-12-14-25(38)15-13-24)20-18-23-21-26(39)16-17-27(23)28(30)11-7-5-3-2-4-6-9-22(29(40)41)10-8-19-31(33,34)32(35,36)37/h12-17,21-22,28,38-39H,2-11,18-20H2,1H3,(H,40,41)
InChIKeyMVLHFOCLAGPANV-UHFFFAOYSA-N
XLogP9.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 59.27
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 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The IUPAC name of 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid (CID 20726828) is 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid.
What is the SMILES notation for 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The canonical SMILES for 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid is CC1(c2ccc(O)cc2)CCc2cc(O)ccc2C1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The InChIKey is MVLHFOCLAGPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F5O4/c1-30(24-12-14-25(38)15-13-24)20-18-23-21-26(39)16-17-27(23)28(30)11-7-5-3-2-4-6-9-22(29(40)41)10-8-19-31(33,34)32(35,36)37/h12-17,21-22,28,38-39H,2-11,18-20H2,1H3,(H,40,41).
What are the key properties of 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid has a molecular weight of 584.67 g/mol, XLogP of 9.27, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-hydroxy-2-(4-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid is sourced from PubChem (CID 20726828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).