[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate

C19H14F5NO3 — CID 11258053

IUPAC[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(COC)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H14F5NO3/c1-3-6-10-7-4-5-8-11(10)12(9-27-2)25-28-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3-5,7-8H,1,6,9H2,2H3/b25-12+
InChIKeyDMNWHLJTWNUNDD-BRJLIKDPSA-N
MW399.32 g/mol
LogP4.32
Rot. Bonds7

About [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate

[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 11258053) has the molecular formula C19H14F5NO3 and a molecular weight of 399.32 g/mol. Its IUPAC name is [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID11258053
Molecular FormulaC19H14F5NO3
Molecular Weight399.32 g/mol
Exact Mass399.09
IUPAC Name[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(COC)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H14F5NO3/c1-3-6-10-7-4-5-8-11(10)12(9-27-2)25-28-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3-5,7-8H,1,6,9H2,2H3/b25-12+
InChIKeyDMNWHLJTWNUNDD-BRJLIKDPSA-N
XLogP4.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate (CID 11258053) is [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate is C=CCc1ccccc1/C(COC)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is DMNWHLJTWNUNDD-BRJLIKDPSA-N. The full InChI is InChI=1S/C19H14F5NO3/c1-3-6-10-7-4-5-8-11(10)12(9-27-2)25-28-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3-5,7-8H,1,6,9H2,2H3/b25-12+.
What are the key properties of [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
[(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 399.32 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-methoxy-1-(2-prop-2-enylphenyl)ethylidene]amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 11258053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).