N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide

C29H29F3N2O2 — CID 76703388

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)Nc2ccc(C(F)(F)F)cc2C#N)c(C)c1C
InChIInChI=1S/C29H29F3N2O2/c1-18(10-12-25-20(3)15-27(36-6)22(5)21(25)4)8-7-9-19(2)14-28(35)34-26-13-11-24(29(30,31)32)16-23(26)17-33/h7-16H,1-6H3,(H,34,35)
InChIKeyNJQWOEOJJAMNMB-UHFFFAOYSA-N
MW494.56 g/mol
LogP7.61
Rot. Bonds7

About N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 76703388) has the molecular formula C29H29F3N2O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
PubChem CID76703388
Molecular FormulaC29H29F3N2O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)Nc2ccc(C(F)(F)F)cc2C#N)c(C)c1C
InChIInChI=1S/C29H29F3N2O2/c1-18(10-12-25-20(3)15-27(36-6)22(5)21(25)4)8-7-9-19(2)14-28(35)34-26-13-11-24(29(30,31)32)16-23(26)17-33/h7-16H,1-6H3,(H,34,35)
InChIKeyNJQWOEOJJAMNMB-UHFFFAOYSA-N
XLogP7.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide (CID 76703388) is N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide is COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)Nc2ccc(C(F)(F)F)cc2C#N)c(C)c1C.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
The InChIKey is NJQWOEOJJAMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O2/c1-18(10-12-25-20(3)15-27(36-6)22(5)21(25)4)8-7-9-19(2)14-28(35)34-26-13-11-24(29(30,31)32)16-23(26)17-33/h7-16H,1-6H3,(H,34,35).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 494.56 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 76703388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).