ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

C22H22F3NO2 — CID 87552934

IUPACethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILES[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)OCC)c1
InChIInChI=1S/C22H22F3NO2/c1-5-28-21(27)20(10-14(2)3)17-11-16(12-19(13-17)26-4)15-6-8-18(9-7-15)22(23,24)25/h6-9,11-14,20H,5,10H2,1-3H3
InChIKeyUOIASLZXVQRSBV-UHFFFAOYSA-N
MW389.42 g/mol
LogP6.62
Rot. Bonds6

About ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (PubChem CID 87552934) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
PubChem CID87552934
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILES[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)OCC)c1
InChIInChI=1S/C22H22F3NO2/c1-5-28-21(27)20(10-14(2)3)17-11-16(12-19(13-17)26-4)15-6-8-18(9-7-15)22(23,24)25/h6-9,11-14,20H,5,10H2,1-3H3
InChIKeyUOIASLZXVQRSBV-UHFFFAOYSA-N
XLogP6.62
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (CID 87552934) is ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is [C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The InChIKey is UOIASLZXVQRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-5-28-21(27)20(10-14(2)3)17-11-16(12-19(13-17)26-4)15-6-8-18(9-7-15)22(23,24)25/h6-9,11-14,20H,5,10H2,1-3H3.
What are the key properties of ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate has a molecular weight of 389.42 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is sourced from PubChem (CID 87552934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).