ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate

C22H17F5N4O4 — CID 173336993

IUPACethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cn2cncn2)cc1)=C(O)c1cc(F)c(F)c(OC(F)F)c1F
InChIInChI=1S/C22H17F5N4O4/c1-2-34-21(33)15(8-29-13-5-3-12(4-6-13)9-31-11-28-10-30-31)19(32)14-7-16(23)18(25)20(17(14)24)35-22(26)27/h3-8,10-11,22,32H,2,9H2,1H3/b19-15?,29-8+
InChIKeyOZBJQYQQUZZCTD-AACXHWEASA-N
MW496.39 g/mol
LogP4.58
Rot. Bonds9

About ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate

ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate (PubChem CID 173336993) has the molecular formula C22H17F5N4O4 and a molecular weight of 496.39 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate
PubChem CID173336993
Molecular FormulaC22H17F5N4O4
Molecular Weight496.39 g/mol
Exact Mass496.12
IUPAC Nameethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cn2cncn2)cc1)=C(O)c1cc(F)c(F)c(OC(F)F)c1F
InChIInChI=1S/C22H17F5N4O4/c1-2-34-21(33)15(8-29-13-5-3-12(4-6-13)9-31-11-28-10-30-31)19(32)14-7-16(23)18(25)20(17(14)24)35-22(26)27/h3-8,10-11,22,32H,2,9H2,1H3/b19-15?,29-8+
InChIKeyOZBJQYQQUZZCTD-AACXHWEASA-N
XLogP4.58
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate (CID 173336993) is ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(Cn2cncn2)cc1)=C(O)c1cc(F)c(F)c(OC(F)F)c1F.
What is the InChIKey of ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate?
The InChIKey is OZBJQYQQUZZCTD-AACXHWEASA-N. The full InChI is InChI=1S/C22H17F5N4O4/c1-2-34-21(33)15(8-29-13-5-3-12(4-6-13)9-31-11-28-10-30-31)19(32)14-7-16(23)18(25)20(17(14)24)35-22(26)27/h3-8,10-11,22,32H,2,9H2,1H3/b19-15?,29-8+.
What are the key properties of ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate?
ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate has a molecular weight of 496.39 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethoxy)-2,4,5-trifluorophenyl]-3-hydroxy-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]prop-2-enoate is sourced from PubChem (CID 173336993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).