ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

C15H13ClF2N2O5 — CID 135991883

IUPACethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc([N+](=O)[O-])c(F)c(Cl)c1F
InChIInChI=1S/C15H13ClF2N2O5/c1-2-25-15(22)9(6-19-7-3-4-7)14(21)8-5-10(20(23)24)13(18)11(16)12(8)17/h5-7,21H,2-4H2,1H3/b14-9-,19-6+
InChIKeyVYDMCPHFTKOJQD-ZXZZXYTASA-N
MW374.73 g/mol
LogP3.59
Rot. Bonds6

About ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 135991883) has the molecular formula C15H13ClF2N2O5 and a molecular weight of 374.73 g/mol. Its IUPAC name is ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID135991883
Molecular FormulaC15H13ClF2N2O5
Molecular Weight374.73 g/mol
Exact Mass374.05
IUPAC Nameethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc([N+](=O)[O-])c(F)c(Cl)c1F
InChIInChI=1S/C15H13ClF2N2O5/c1-2-25-15(22)9(6-19-7-3-4-7)14(21)8-5-10(20(23)24)13(18)11(16)12(8)17/h5-7,21H,2-4H2,1H3/b14-9-,19-6+
InChIKeyVYDMCPHFTKOJQD-ZXZZXYTASA-N
XLogP3.59
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.73
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (CID 135991883) is ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc([N+](=O)[O-])c(F)c(Cl)c1F.
What is the InChIKey of ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is VYDMCPHFTKOJQD-ZXZZXYTASA-N. The full InChI is InChI=1S/C15H13ClF2N2O5/c1-2-25-15(22)9(6-19-7-3-4-7)14(21)8-5-10(20(23)24)13(18)11(16)12(8)17/h5-7,21H,2-4H2,1H3/b14-9-,19-6+.
What are the key properties of ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 374.73 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-chloro-2,4-difluoro-5-nitrophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135991883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).