9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid

C32H37F5O4 — CID 22718042

IUPAC9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
SMILESCOc1ccc(-c2ccc3cc(OC)ccc3c2CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C32H37F5O4/c1-40-25-15-12-22(13-16-25)27-18-14-24-21-26(41-2)17-19-28(24)29(27)11-7-5-3-4-6-9-23(30(38)39)10-8-20-31(33,34)32(35,36)37/h12-19,21,23H,3-11,20H2,1-2H3,(H,38,39)
InChIKeyNKQGMSKRKTVFKM-UHFFFAOYSA-N
MW580.63 g/mol
LogP9.48
Rot. Bonds16

About 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid

9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid (PubChem CID 22718042) has the molecular formula C32H37F5O4 and a molecular weight of 580.63 g/mol. Its IUPAC name is 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid.

Molecular Properties

Compound Name9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
PubChem CID22718042
Molecular FormulaC32H37F5O4
Molecular Weight580.63 g/mol
Exact Mass580.26
IUPAC Name9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
SMILESCOc1ccc(-c2ccc3cc(OC)ccc3c2CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C32H37F5O4/c1-40-25-15-12-22(13-16-25)27-18-14-24-21-26(41-2)17-19-28(24)29(27)11-7-5-3-4-6-9-23(30(38)39)10-8-20-31(33,34)32(35,36)37/h12-19,21,23H,3-11,20H2,1-2H3,(H,38,39)
InChIKeyNKQGMSKRKTVFKM-UHFFFAOYSA-N
XLogP9.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 59.48
H-Bond Donors ≤ 51
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 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
The IUPAC name of 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid (CID 22718042) is 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid.
What is the SMILES notation for 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
The canonical SMILES for 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid is COc1ccc(-c2ccc3cc(OC)ccc3c2CCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
The InChIKey is NKQGMSKRKTVFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F5O4/c1-40-25-15-12-22(13-16-25)27-18-14-24-21-26(41-2)17-19-28(24)29(27)11-7-5-3-4-6-9-23(30(38)39)10-8-20-31(33,34)32(35,36)37/h12-19,21,23H,3-11,20H2,1-2H3,(H,38,39).
What are the key properties of 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid?
9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid has a molecular weight of 580.63 g/mol, XLogP of 9.48, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid is sourced from PubChem (CID 22718042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).