ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate

C21H22FN3O5 — CID 135788588

IUPACethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(=C(/O)OCC)/C(N)=N\N=C/c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C21H22FN3O5/c1-3-28-20(26)18(21(27)29-4-2)19(23)25-24-13-14-10-11-16(22)17(12-14)30-15-8-6-5-7-9-15/h5-13,26H,3-4H2,1-2H3,(H2,23,25)/b20-18-,24-13-
InChIKeyVZEKFAFMWSCQFV-AELLLTSASA-N
MW415.42 g/mol
LogP3.68
Rot. Bonds9

About ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate

ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate (PubChem CID 135788588) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
PubChem CID135788588
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Nameethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(=C(/O)OCC)/C(N)=N\N=C/c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C21H22FN3O5/c1-3-28-20(26)18(21(27)29-4-2)19(23)25-24-13-14-10-11-16(22)17(12-14)30-15-8-6-5-7-9-15/h5-13,26H,3-4H2,1-2H3,(H2,23,25)/b20-18-,24-13-
InChIKeyVZEKFAFMWSCQFV-AELLLTSASA-N
XLogP3.68
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475531
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475545
ethyl (Z)-2-[(Z)-N'-[(4-tert-butylphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135624244
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
CID 135517603
ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 172915198
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 137269648
ethyl 3-ethoxy-3-hydroxy-2-[N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135506284
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(5-methylfuran-2-yl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135879882
ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135992543
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(Z)-1-pyridin-2-ylethylideneamino]carbamimidoyl]prop-2-enoate
CID 135681168
methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
CID 19849257
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate (CID 135788588) is ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate is CCOC(=O)C(=C(/O)OCC)/C(N)=N\N=C/c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate?
The InChIKey is VZEKFAFMWSCQFV-AELLLTSASA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-3-28-20(26)18(21(27)29-4-2)19(23)25-24-13-14-10-11-16(22)17(12-14)30-15-8-6-5-7-9-15/h5-13,26H,3-4H2,1-2H3,(H2,23,25)/b20-18-,24-13-.
What are the key properties of ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate?
ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate has a molecular weight of 415.42 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135788588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).