ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate

C27H32FN3O5 — CID 149163268

IUPACethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(N2CCOCC2)cc1)=C(O)c1cc(CN2CCOCC2)ccc1F
InChIInChI=1S/C27H32FN3O5/c1-2-36-27(33)24(18-29-21-4-6-22(7-5-21)31-11-15-35-16-12-31)26(32)23-17-20(3-8-25(23)28)19-30-9-13-34-14-10-30/h3-8,17-18,32H,2,9-16,19H2,1H3/b26-24?,29-18+
InChIKeyMMAHJAOVHJBQQU-WTWZMXLESA-N
MW497.57 g/mol
LogP3.73
Rot. Bonds8

About ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate

ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate (PubChem CID 149163268) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate
PubChem CID149163268
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Nameethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(N2CCOCC2)cc1)=C(O)c1cc(CN2CCOCC2)ccc1F
InChIInChI=1S/C27H32FN3O5/c1-2-36-27(33)24(18-29-21-4-6-22(7-5-21)31-11-15-35-16-12-31)26(32)23-17-20(3-8-25(23)28)19-30-9-13-34-14-10-30/h3-8,17-18,32H,2,9-16,19H2,1H3/b26-24?,29-18+
InChIKeyMMAHJAOVHJBQQU-WTWZMXLESA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate (CID 149163268) is ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(N2CCOCC2)cc1)=C(O)c1cc(CN2CCOCC2)ccc1F.
What is the InChIKey of ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate?
The InChIKey is MMAHJAOVHJBQQU-WTWZMXLESA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-2-36-27(33)24(18-29-21-4-6-22(7-5-21)31-11-15-35-16-12-31)26(32)23-17-20(3-8-25(23)28)19-30-9-13-34-14-10-30/h3-8,17-18,32H,2,9-16,19H2,1H3/b26-24?,29-18+.
What are the key properties of ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate?
ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate has a molecular weight of 497.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-hydroxy-2-[(4-morpholin-4-ylphenyl)iminomethyl]prop-2-enoate is sourced from PubChem (CID 149163268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).