[(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate

C19H16F5NO2 — CID 177395774

IUPAC[(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=C(C)CCC(NOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C19H16F5NO2/c1-10(2)8-9-12(11-6-4-3-5-7-11)25-27-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3-7,12,25H,1,8-9H2,2H3
InChIKeyGSOCXQHRWQDNKB-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.14
Rot. Bonds7

About [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate

[(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 177395774) has the molecular formula C19H16F5NO2 and a molecular weight of 385.33 g/mol. Its IUPAC name is [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID177395774
Molecular FormulaC19H16F5NO2
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Name[(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=C(C)CCC(NOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C19H16F5NO2/c1-10(2)8-9-12(11-6-4-3-5-7-11)25-27-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3-7,12,25H,1,8-9H2,2H3
InChIKeyGSOCXQHRWQDNKB-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate (CID 177395774) is [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate is C=C(C)CCC(NOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is GSOCXQHRWQDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO2/c1-10(2)8-9-12(11-6-4-3-5-7-11)25-27-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3-7,12,25H,1,8-9H2,2H3.
What are the key properties of [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate?
[(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 385.33 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 177395774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).