ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate

C18H13Cl2FN2O6 — CID 149163231

IUPACethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1O)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C18H13Cl2FN2O6/c1-2-29-18(26)10(8-22-12-5-3-4-6-13(12)24)17(25)9-7-11(21)15(20)16(14(9)19)23(27)28/h3-8,24-25H,2H2,1H3/b17-10?,22-8+
InChIKeySFESKRQQRFLXAB-BOFKCGNCSA-N
MW443.21 g/mol
LogP4.98
Rot. Bonds6

About ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate

ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate (PubChem CID 149163231) has the molecular formula C18H13Cl2FN2O6 and a molecular weight of 443.21 g/mol. Its IUPAC name is ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate
PubChem CID149163231
Molecular FormulaC18H13Cl2FN2O6
Molecular Weight443.21 g/mol
Exact Mass442.01
IUPAC Nameethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1O)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C18H13Cl2FN2O6/c1-2-29-18(26)10(8-22-12-5-3-4-6-13(12)24)17(25)9-7-11(21)15(20)16(14(9)19)23(27)28/h3-8,24-25H,2H2,1H3/b17-10?,22-8+
InChIKeySFESKRQQRFLXAB-BOFKCGNCSA-N
XLogP4.98
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate (CID 149163231) is ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1ccccc1O)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate?
The InChIKey is SFESKRQQRFLXAB-BOFKCGNCSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O6/c1-2-29-18(26)10(8-22-12-5-3-4-6-13(12)24)17(25)9-7-11(21)15(20)16(14(9)19)23(27)28/h3-8,24-25H,2H2,1H3/b17-10?,22-8+.
What are the key properties of ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate?
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate has a molecular weight of 443.21 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]prop-2-enoate is sourced from PubChem (CID 149163231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).