4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene

C33H23F9O — CID 154638177

IUPAC4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C2=C(c3ccccc3)CCc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C33H23F9O/c34-30(35,31(36,37)32(38,39)33(40,41)42)25-14-11-23(12-15-25)29-27(22-9-5-2-6-10-22)17-13-24-19-26(16-18-28(24)29)43-20-21-7-3-1-4-8-21/h1-12,14-16,18-19H,13,17,20H2
InChIKeyXSFHQUBXXMUWFJ-UHFFFAOYSA-N
MW606.53 g/mol
LogP10.10
Rot. Bonds8

About 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene

4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene (PubChem CID 154638177) has the molecular formula C33H23F9O and a molecular weight of 606.53 g/mol. Its IUPAC name is 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene.

Molecular Properties

Compound Name4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene
PubChem CID154638177
Molecular FormulaC33H23F9O
Molecular Weight606.53 g/mol
Exact Mass606.16
IUPAC Name4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C2=C(c3ccccc3)CCc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C33H23F9O/c34-30(35,31(36,37)32(38,39)33(40,41)42)25-14-11-23(12-15-25)29-27(22-9-5-2-6-10-22)17-13-24-19-26(16-18-28(24)29)43-20-21-7-3-1-4-8-21/h1-12,14-16,18-19H,13,17,20H2
InChIKeyXSFHQUBXXMUWFJ-UHFFFAOYSA-N
XLogP10.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
4-(7-fluoro-2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenol
CID 142367652
(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
CID 134579714
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706322
3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
CID 134579928
7-phenylmethoxy-3,4-bis(4-phenylmethoxyphenyl)-2H-chromene
CID 67497871
tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane
CID 164923137
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 129096575
2-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706594
2-phenyl-5-phenylmethoxyphenol
CID 123808909
1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene?
The IUPAC name of 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene (CID 154638177) is 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene.
What is the SMILES notation for 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene?
The canonical SMILES for 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C2=C(c3ccccc3)CCc3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene?
The InChIKey is XSFHQUBXXMUWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F9O/c34-30(35,31(36,37)32(38,39)33(40,41)42)25-14-11-23(12-15-25)29-27(22-9-5-2-6-10-22)17-13-24-19-26(16-18-28(24)29)43-20-21-7-3-1-4-8-21/h1-12,14-16,18-19H,13,17,20H2.
What are the key properties of 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene?
4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene has a molecular weight of 606.53 g/mol, XLogP of 10.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene is sourced from PubChem (CID 154638177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).