ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

C26H17F4NO4 — CID 135520324

IUPACethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2ccc3ccccc3c2cc1O)=C(/O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C26H17F4NO4/c1-2-35-26(34)18(25(33)17-10-19(27)23(29)24(30)22(17)28)12-31-20-9-14-8-7-13-5-3-4-6-15(13)16(14)11-21(20)32/h3-12,32-33H,2H2,1H3/b25-18+,31-12+
InChIKeyWXKUPFIDUWSVQI-ZSPHXXEDSA-N
MW483.42 g/mol
LogP6.49
Rot. Bonds5

About ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (PubChem CID 135520324) has the molecular formula C26H17F4NO4 and a molecular weight of 483.42 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
PubChem CID135520324
Molecular FormulaC26H17F4NO4
Molecular Weight483.42 g/mol
Exact Mass483.11
IUPAC Nameethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2ccc3ccccc3c2cc1O)=C(/O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C26H17F4NO4/c1-2-35-26(34)18(25(33)17-10-19(27)23(29)24(30)22(17)28)12-31-20-9-14-8-7-13-5-3-4-6-15(13)16(14)11-21(20)32/h3-12,32-33H,2H2,1H3/b25-18+,31-12+
InChIKeyWXKUPFIDUWSVQI-ZSPHXXEDSA-N
XLogP6.49
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate
CID 152772361
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504
ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135737434
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
ethyl (Z)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135543737
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
CID 135432260
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (CID 135520324) is ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1cc2ccc3ccccc3c2cc1O)=C(/O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The InChIKey is WXKUPFIDUWSVQI-ZSPHXXEDSA-N. The full InChI is InChI=1S/C26H17F4NO4/c1-2-35-26(34)18(25(33)17-10-19(27)23(29)24(30)22(17)28)12-31-20-9-14-8-7-13-5-3-4-6-15(13)16(14)11-21(20)32/h3-12,32-33H,2H2,1H3/b25-18+,31-12+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate has a molecular weight of 483.42 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 135520324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).