4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile

C41H28F2N2O2 — CID 118260658

IUPAC4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(OCOc3ccc(-c4ccc(-c5ccc(C#N)cc5)c(C)c4)c(F)c3)cc2F)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C41H28F2N2O2/c1-26-19-32(11-15-36(26)30-7-3-28(23-44)4-8-30)38-17-13-34(21-40(38)42)46-25-47-35-14-18-39(41(43)22-35)33-12-16-37(27(2)20-33)31-9-5-29(24-45)6-10-31/h3-22H,25H2,1-2H3
InChIKeyDCFBGFFFMUDYKJ-UHFFFAOYSA-N
MW618.68 g/mol
LogP10.41
Rot. Bonds8

About 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile

4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile (PubChem CID 118260658) has the molecular formula C41H28F2N2O2 and a molecular weight of 618.68 g/mol. Its IUPAC name is 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
PubChem CID118260658
Molecular FormulaC41H28F2N2O2
Molecular Weight618.68 g/mol
Exact Mass618.21
IUPAC Name4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(OCOc3ccc(-c4ccc(-c5ccc(C#N)cc5)c(C)c4)c(F)c3)cc2F)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C41H28F2N2O2/c1-26-19-32(11-15-36(26)30-7-3-28(23-44)4-8-30)38-17-13-34(21-40(38)42)46-25-47-35-14-18-39(41(43)22-35)33-12-16-37(27(2)20-33)31-9-5-29(24-45)6-10-31/h3-22H,25H2,1-2H3
InChIKeyDCFBGFFFMUDYKJ-UHFFFAOYSA-N
XLogP10.41
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]-1-(4-methylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-[[4-(4-methylphenyl)phenoxy]methoxy]benzene;1-methyl-4-[4-[[4-(4-methylphenyl)phenoxy]methoxy]phenyl]benzene
CID 162217694
4-[4-(2-fluorophenyl)-2-methylphenyl]benzonitrile
CID 118264823
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
4-(2-fluoro-4-methoxyphenyl)-2-methylbenzonitrile
CID 172648631
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
4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile (CID 118260658) is 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile is Cc1cc(-c2ccc(OCOc3ccc(-c4ccc(-c5ccc(C#N)cc5)c(C)c4)c(F)c3)cc2F)ccc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile?
The InChIKey is DCFBGFFFMUDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F2N2O2/c1-26-19-32(11-15-36(26)30-7-3-28(23-44)4-8-30)38-17-13-34(21-40(38)42)46-25-47-35-14-18-39(41(43)22-35)33-12-16-37(27(2)20-33)31-9-5-29(24-45)6-10-31/h3-22H,25H2,1-2H3.
What are the key properties of 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile?
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile has a molecular weight of 618.68 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 118260658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).