3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene

C38H24F8O — CID 118894722

IUPAC3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3cc4ccc(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)c(F)c4c(F)c3F)cc2)cc1
InChIInChI=1S/C38H24F8O/c1-2-3-21-4-6-22(7-5-21)23-12-15-28(16-13-23)38(45,46)47-32-20-26-14-17-29(34(41)33(26)37(44)36(32)43)25-10-8-24(9-11-25)27-18-30(39)35(42)31(40)19-27/h4-20H,2-3H2,1H3
InChIKeyUXWRVWUYVFFNDQ-UHFFFAOYSA-N
MW648.59 g/mol
LogP11.76
Rot. Bonds8

About 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene

3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene (PubChem CID 118894722) has the molecular formula C38H24F8O and a molecular weight of 648.59 g/mol. Its IUPAC name is 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene.

Molecular Properties

Compound Name3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene
PubChem CID118894722
Molecular FormulaC38H24F8O
Molecular Weight648.59 g/mol
Exact Mass648.17
IUPAC Name3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3cc4ccc(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)c(F)c4c(F)c3F)cc2)cc1
InChIInChI=1S/C38H24F8O/c1-2-3-21-4-6-22(7-5-21)23-12-15-28(16-13-23)38(45,46)47-32-20-26-14-17-29(34(41)33(26)37(44)36(32)43)25-10-8-24(9-11-25)27-18-30(39)35(42)31(40)19-27/h4-20H,2-3H2,1H3
InChIKeyUXWRVWUYVFFNDQ-UHFFFAOYSA-N
XLogP11.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.59
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine
CID 118900637
1-[difluoro-(4-propylphenyl)methoxy]-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 118601253
3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118894647
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222398
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene?
The IUPAC name of 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene (CID 118894722) is 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene.
What is the SMILES notation for 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene?
The canonical SMILES for 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene is CCCc1ccc(-c2ccc(C(F)(F)Oc3cc4ccc(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)c(F)c4c(F)c3F)cc2)cc1.
What is the InChIKey of 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene?
The InChIKey is UXWRVWUYVFFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F8O/c1-2-3-21-4-6-22(7-5-21)23-12-15-28(16-13-23)38(45,46)47-32-20-26-14-17-29(34(41)33(26)37(44)36(32)43)25-10-8-24(9-11-25)27-18-30(39)35(42)31(40)19-27/h4-20H,2-3H2,1H3.
What are the key properties of 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene?
3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene has a molecular weight of 648.59 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene is sourced from PubChem (CID 118894722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).