1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde

C38H32F6O2 — CID 142370445

IUPAC1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde
SMILESC=O.Fc1ccc(-c2ccc(CCCCCCCOc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)cc2F)cc1F
InChIInChI=1S/C37H30F6O.CH2O/c38-32-17-11-27(22-36(32)42)30-15-7-24(20-34(30)40)6-4-2-1-3-5-19-44-29-13-8-25(9-14-29)26-10-16-31(35(41)21-26)28-12-18-33(39)37(43)23-28;1-2/h7-18,20-23H,1-6,19H2;1H2
InChIKeyWVPFDVQFDMITKF-UHFFFAOYSA-N
MW634.66 g/mol
LogP10.91
Rot. Bonds12

About 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde

1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde (PubChem CID 142370445) has the molecular formula C38H32F6O2 and a molecular weight of 634.66 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde
PubChem CID142370445
Molecular FormulaC38H32F6O2
Molecular Weight634.66 g/mol
Exact Mass634.23
IUPAC Name1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde
SMILESC=O.Fc1ccc(-c2ccc(CCCCCCCOc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)cc2F)cc1F
InChIInChI=1S/C37H30F6O.CH2O/c38-32-17-11-27(22-36(32)42)30-15-7-24(20-34(30)40)6-4-2-1-3-5-19-44-29-13-8-25(9-14-29)26-10-16-31(35(41)21-26)28-12-18-33(39)37(43)23-28;1-2/h7-18,20-23H,1-6,19H2;1H2
InChIKeyWVPFDVQFDMITKF-UHFFFAOYSA-N
XLogP10.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 142526189
1,2-difluoro-4-[2-fluoro-4-[5-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167608269
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 134602727
1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167697950
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde?
The IUPAC name of 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde (CID 142370445) is 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde is C=O.Fc1ccc(-c2ccc(CCCCCCCOc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)cc2F)cc1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde?
The InChIKey is WVPFDVQFDMITKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F6O.CH2O/c38-32-17-11-27(22-36(32)42)30-15-7-24(20-34(30)40)6-4-2-1-3-5-19-44-29-13-8-25(9-14-29)26-10-16-31(35(41)21-26)28-12-18-33(39)37(43)23-28;1-2/h7-18,20-23H,1-6,19H2;1H2.
What are the key properties of 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde?
1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde has a molecular weight of 634.66 g/mol, XLogP of 10.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde is sourced from PubChem (CID 142370445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).