ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

C26H15F4NO6 — CID 135414504

IUPACethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2c(cc1O)C(=O)c1ccccc1C2=O)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C26H15F4NO6/c1-2-37-26(36)16(25(35)15-7-17(27)21(29)22(30)20(15)28)10-31-18-8-13-14(9-19(18)32)24(34)12-6-4-3-5-11(12)23(13)33/h3-10,32,35H,2H2,1H3/b25-16-,31-10+
InChIKeyPMYNRTQIQOADKW-KXJIWPKXSA-N
MW513.40 g/mol
LogP4.96
Rot. Bonds5

About ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (PubChem CID 135414504) has the molecular formula C26H15F4NO6 and a molecular weight of 513.40 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
PubChem CID135414504
Molecular FormulaC26H15F4NO6
Molecular Weight513.40 g/mol
Exact Mass513.08
IUPAC Nameethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2c(cc1O)C(=O)c1ccccc1C2=O)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C26H15F4NO6/c1-2-37-26(36)16(25(35)15-7-17(27)21(29)22(30)20(15)28)10-31-18-8-13-14(9-19(18)32)24(34)12-6-4-3-5-11(12)23(13)33/h3-10,32,35H,2H2,1H3/b25-16-,31-10+
InChIKeyPMYNRTQIQOADKW-KXJIWPKXSA-N
XLogP4.96
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135520324
ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135737434
ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate
CID 152772361
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135543737
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (CID 135414504) is ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1cc2c(cc1O)C(=O)c1ccccc1C2=O)=C(\O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The InChIKey is PMYNRTQIQOADKW-KXJIWPKXSA-N. The full InChI is InChI=1S/C26H15F4NO6/c1-2-37-26(36)16(25(35)15-7-17(27)21(29)22(30)20(15)28)10-31-18-8-13-14(9-19(18)32)24(34)12-6-4-3-5-11(12)23(13)33/h3-10,32,35H,2H2,1H3/b25-16-,31-10+.
What are the key properties of ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate has a molecular weight of 513.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 135414504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).