6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene

C29H14F7IO — CID 138458885

IUPAC6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene
SMILESFc1cc(-c2ccccc2)ccc1-c1cc(F)c(C(F)(F)Oc2ccc3c(F)c(I)c(F)cc3c2)c(F)c1
InChIInChI=1S/C29H14F7IO/c30-22-11-16(15-4-2-1-3-5-15)6-8-20(22)18-12-23(31)26(24(32)13-18)29(35,36)38-19-7-9-21-17(10-19)14-25(33)28(37)27(21)34/h1-14H
InChIKeyOEGWMYRLAGOKAE-UHFFFAOYSA-N
MW638.32 g/mol
LogP9.60
Rot. Bonds5

About 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene

6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene (PubChem CID 138458885) has the molecular formula C29H14F7IO and a molecular weight of 638.32 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene
PubChem CID138458885
Molecular FormulaC29H14F7IO
Molecular Weight638.32 g/mol
Exact Mass638.00
IUPAC Name6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene
SMILESFc1cc(-c2ccccc2)ccc1-c1cc(F)c(C(F)(F)Oc2ccc3c(F)c(I)c(F)cc3c2)c(F)c1
InChIInChI=1S/C29H14F7IO/c30-22-11-16(15-4-2-1-3-5-15)6-8-20(22)18-12-23(31)26(24(32)13-18)29(35,36)38-19-7-9-21-17(10-19)14-25(33)28(37)27(21)34/h1-14H
InChIKeyOEGWMYRLAGOKAE-UHFFFAOYSA-N
XLogP9.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.32
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468373
[4-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 129130663
2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 138459056
6-[(2,6-dimethyl-4-phenylphenyl)-difluoromethoxy]-1,3-difluoro-2-methylnaphthalene
CID 144604605
1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene
CID 134477250
6-[4-[[2,6-difluoro-4-[2-(2-fluorophenyl)ethynyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459210
4-[4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenol
CID 134241601
5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 144554068
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
6-[(2,6-difluoro-4-prop-2-enoxyphenyl)-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 139854100
6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene
CID 134554711

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene?
The IUPAC name of 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene (CID 138458885) is 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene.
What is the SMILES notation for 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene?
The canonical SMILES for 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene is Fc1cc(-c2ccccc2)ccc1-c1cc(F)c(C(F)(F)Oc2ccc3c(F)c(I)c(F)cc3c2)c(F)c1.
What is the InChIKey of 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene?
The InChIKey is OEGWMYRLAGOKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14F7IO/c30-22-11-16(15-4-2-1-3-5-15)6-8-20(22)18-12-23(31)26(24(32)13-18)29(35,36)38-19-7-9-21-17(10-19)14-25(33)28(37)27(21)34/h1-14H.
What are the key properties of 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene?
6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene has a molecular weight of 638.32 g/mol, XLogP of 9.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene is sourced from PubChem (CID 138458885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).