ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate

C22H16F3NO4 — CID 152772361

IUPACethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2ccccc2cc1O)=C(O)c1cc(F)cc(F)c1F
InChIInChI=1S/C22H16F3NO4/c1-2-30-22(29)16(21(28)15-9-14(23)10-17(24)20(15)25)11-26-18-7-12-5-3-4-6-13(12)8-19(18)27/h3-11,27-28H,2H2,1H3/b21-16?,26-11+
InChIKeyVXHTXMQBIPZGJX-NEWDKLMGSA-N
MW415.37 g/mol
LogP5.20
Rot. Bonds5

About ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate

ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate (PubChem CID 152772361) has the molecular formula C22H16F3NO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate
PubChem CID152772361
Molecular FormulaC22H16F3NO4
Molecular Weight415.37 g/mol
Exact Mass415.10
IUPAC Nameethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc2ccccc2cc1O)=C(O)c1cc(F)cc(F)c1F
InChIInChI=1S/C22H16F3NO4/c1-2-30-22(29)16(21(28)15-9-14(23)10-17(24)20(15)25)11-26-18-7-12-5-3-4-6-13(12)8-19(18)27/h3-11,27-28H,2H2,1H3/b21-16?,26-11+
InChIKeyVXHTXMQBIPZGJX-NEWDKLMGSA-N
XLogP5.20
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.20
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (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)-2-[(2-fluorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135543737
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
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-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 173292147
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 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate (CID 152772361) is ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1cc2ccccc2cc1O)=C(O)c1cc(F)cc(F)c1F.
What is the InChIKey of ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate?
The InChIKey is VXHTXMQBIPZGJX-NEWDKLMGSA-N. The full InChI is InChI=1S/C22H16F3NO4/c1-2-30-22(29)16(21(28)15-9-14(23)10-17(24)20(15)25)11-26-18-7-12-5-3-4-6-13(12)8-19(18)27/h3-11,27-28H,2H2,1H3/b21-16?,26-11+.
What are the key properties of ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate?
ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate has a molecular weight of 415.37 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 152772361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).