2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile

C37H42FNO — CID 143621351

IUPAC2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile
SMILESC=C(CCc1cccc(F)c1)c1cc(-c2ccccc2C#N)ccc1C(=C)CCC(C)(C)C(C)C(=O)CCCC
InChIInChI=1S/C37H42FNO/c1-7-8-16-36(40)28(4)37(5,6)22-21-27(3)33-20-19-30(34-15-10-9-13-31(34)25-39)24-35(33)26(2)17-18-29-12-11-14-32(38)23-29/h9-15,19-20,23-24,28H,2-3,7-8,16-18,21-22H2,1,4-6H3
InChIKeyDCZGZPHTSXBUGB-UHFFFAOYSA-N
MW535.75 g/mol
LogP10.23
Rot. Bonds14

About 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile

2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile (PubChem CID 143621351) has the molecular formula C37H42FNO and a molecular weight of 535.75 g/mol. Its IUPAC name is 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile
PubChem CID143621351
Molecular FormulaC37H42FNO
Molecular Weight535.75 g/mol
Exact Mass535.33
IUPAC Name2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile
SMILESC=C(CCc1cccc(F)c1)c1cc(-c2ccccc2C#N)ccc1C(=C)CCC(C)(C)C(C)C(=O)CCCC
InChIInChI=1S/C37H42FNO/c1-7-8-16-36(40)28(4)37(5,6)22-21-27(3)33-20-19-30(34-15-10-9-13-31(34)25-39)24-35(33)26(2)17-18-29-12-11-14-32(38)23-29/h9-15,19-20,23-24,28H,2-3,7-8,16-18,21-22H2,1,4-6H3
InChIKeyDCZGZPHTSXBUGB-UHFFFAOYSA-N
XLogP10.23
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile (CID 143621351) is 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile is C=C(CCc1cccc(F)c1)c1cc(-c2ccccc2C#N)ccc1C(=C)CCC(C)(C)C(C)C(=O)CCCC.
What is the InChIKey of 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile?
The InChIKey is DCZGZPHTSXBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FNO/c1-7-8-16-36(40)28(4)37(5,6)22-21-27(3)33-20-19-30(34-15-10-9-13-31(34)25-39)24-35(33)26(2)17-18-29-12-11-14-32(38)23-29/h9-15,19-20,23-24,28H,2-3,7-8,16-18,21-22H2,1,4-6H3.
What are the key properties of 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile?
2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile has a molecular weight of 535.75 g/mol, XLogP of 10.23, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 143621351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).