4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile

C50H56N2O — CID 67863775

IUPAC4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile
SMILESCCCC1CCC(C(=CCOCC=C(c2ccc(-c3ccc(C#N)cc3)cc2)C2CCC(CCC)CC2)c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C50H56N2O/c1-3-5-37-7-19-45(20-8-37)49(47-27-23-43(24-28-47)41-15-11-39(35-51)12-16-41)31-33-53-34-32-50(46-21-9-38(6-4-2)10-22-46)48-29-25-44(26-30-48)42-17-13-40(36-52)14-18-42/h11-18,23-32,37-38,45-46H,3-10,19-22,33-34H2,1-2H3
InChIKeyFALNWKJDJVXUFI-UHFFFAOYSA-N
MW701.01 g/mol
LogP13.46
Rot. Bonds14

About 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile

4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile (PubChem CID 67863775) has the molecular formula C50H56N2O and a molecular weight of 701.01 g/mol. Its IUPAC name is 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile
PubChem CID67863775
Molecular FormulaC50H56N2O
Molecular Weight701.01 g/mol
Exact Mass700.44
IUPAC Name4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile
SMILESCCCC1CCC(C(=CCOCC=C(c2ccc(-c3ccc(C#N)cc3)cc2)C2CCC(CCC)CC2)c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C50H56N2O/c1-3-5-37-7-19-45(20-8-37)49(47-27-23-43(24-28-47)41-15-11-39(35-51)12-16-41)31-33-53-34-32-50(46-21-9-38(6-4-2)10-22-46)48-29-25-44(26-30-48)42-17-13-40(36-52)14-18-42/h11-18,23-32,37-38,45-46H,3-10,19-22,33-34H2,1-2H3
InChIKeyFALNWKJDJVXUFI-UHFFFAOYSA-N
XLogP13.46
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.01
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile (CID 67863775) is 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile is CCCC1CCC(C(=CCOCC=C(c2ccc(-c3ccc(C#N)cc3)cc2)C2CCC(CCC)CC2)c2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile?
The InChIKey is FALNWKJDJVXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O/c1-3-5-37-7-19-45(20-8-37)49(47-27-23-43(24-28-47)41-15-11-39(35-51)12-16-41)31-33-53-34-32-50(46-21-9-38(6-4-2)10-22-46)48-29-25-44(26-30-48)42-17-13-40(36-52)14-18-42/h11-18,23-32,37-38,45-46H,3-10,19-22,33-34H2,1-2H3.
What are the key properties of 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile?
4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile has a molecular weight of 701.01 g/mol, XLogP of 13.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile is sourced from PubChem (CID 67863775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).