ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate

C13H13F3N2O3 — CID 135475578

IUPACethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C)c1)=C(/O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-3-21-12(20)10(11(19)13(14,15)16)18-17-9-6-4-5-8(2)7-9/h4-7,19H,3H2,1-2H3/b11-10-,18-17+
InChIKeyGKKXAXUJNGEZSQ-APUJEFNWSA-N
MW302.25 g/mol
LogP3.97
Rot. Bonds4

About ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate (PubChem CID 135475578) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
PubChem CID135475578
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C)c1)=C(/O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-3-21-12(20)10(11(19)13(14,15)16)18-17-9-6-4-5-8(2)7-9/h4-7,19H,3H2,1-2H3/b11-10-,18-17+
InChIKeyGKKXAXUJNGEZSQ-APUJEFNWSA-N
XLogP3.97
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate (CID 135475578) is ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1cccc(C)c1)=C(/O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
The InChIKey is GKKXAXUJNGEZSQ-APUJEFNWSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-3-21-12(20)10(11(19)13(14,15)16)18-17-9-6-4-5-8(2)7-9/h4-7,19H,3H2,1-2H3/b11-10-,18-17+.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate has a molecular weight of 302.25 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 135475578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).