4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile

C44H43NO3 — CID 53496140

IUPAC4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCOc3ccc4ccccc4c3-c3c(O)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C44H43NO3/c45-32-33-18-20-34(21-19-33)35-22-26-38(27-23-35)47-30-12-6-4-2-1-3-5-7-13-31-48-42-29-25-37-15-9-11-17-40(37)44(42)43-39-16-10-8-14-36(39)24-28-41(43)46/h8-11,14-29,46H,1-7,12-13,30-31H2
InChIKeyUMRYNXUNLNHCPZ-UHFFFAOYSA-N
MW633.83 g/mol
LogP11.87
Rot. Bonds16

About 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile

4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile (PubChem CID 53496140) has the molecular formula C44H43NO3 and a molecular weight of 633.83 g/mol. Its IUPAC name is 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile
PubChem CID53496140
Molecular FormulaC44H43NO3
Molecular Weight633.83 g/mol
Exact Mass633.32
IUPAC Name4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCOc3ccc4ccccc4c3-c3c(O)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C44H43NO3/c45-32-33-18-20-34(21-19-33)35-22-26-38(27-23-35)47-30-12-6-4-2-1-3-5-7-13-31-48-42-29-25-37-15-9-11-17-40(37)44(42)43-39-16-10-8-14-36(39)24-28-41(43)46/h8-11,14-29,46H,1-7,12-13,30-31H2
InChIKeyUMRYNXUNLNHCPZ-UHFFFAOYSA-N
XLogP11.87
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
CID 12008941
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutyl prop-2-enoate
CID 22913120
1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-ol;sulfane
CID 160621443
cyanic acid;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 70289333
3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 100970087
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
2-[2-[2-[2-[2-(4-ethynylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-[2-[2-[2-[2-(4-ethynylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]naphthalene
CID 102084471
4-(4-anthracen-9-ylbutoxy)benzonitrile
CID 175778669

Frequently Asked Questions

What is the IUPAC name of 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile (CID 53496140) is 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCCCCCOc3ccc4ccccc4c3-c3c(O)ccc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile?
The InChIKey is UMRYNXUNLNHCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43NO3/c45-32-33-18-20-34(21-19-33)35-22-26-38(27-23-35)47-30-12-6-4-2-1-3-5-7-13-31-48-42-29-25-37-15-9-11-17-40(37)44(42)43-39-16-10-8-14-36(39)24-28-41(43)46/h8-11,14-29,46H,1-7,12-13,30-31H2.
What are the key properties of 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile?
4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile has a molecular weight of 633.83 g/mol, XLogP of 11.87, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile is sourced from PubChem (CID 53496140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).