methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C27H26FNO6 — CID 88531317

IUPACmethyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1c(F)cc(/C=N/OCc2ccccc2)cc1OC
InChIInChI=1S/C27H26FNO6/c1-31-18-23(27(30)33-3)22-12-8-7-11-21(22)17-34-26-24(28)13-20(14-25(26)32-2)15-29-35-16-19-9-5-4-6-10-19/h4-15,18H,16-17H2,1-3H3/b23-18+,29-15+
InChIKeyAZHGFVRXPZZJMJ-LWVOQXOESA-N
MW479.50 g/mol
LogP5.12
Rot. Bonds11

About methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 88531317) has the molecular formula C27H26FNO6 and a molecular weight of 479.50 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID88531317
Molecular FormulaC27H26FNO6
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Namemethyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1c(F)cc(/C=N/OCc2ccccc2)cc1OC
InChIInChI=1S/C27H26FNO6/c1-31-18-23(27(30)33-3)22-12-8-7-11-21(22)17-34-26-24(28)13-20(14-25(26)32-2)15-29-35-16-19-9-5-4-6-10-19/h4-15,18H,16-17H2,1-3H3/b23-18+,29-15+
InChIKeyAZHGFVRXPZZJMJ-LWVOQXOESA-N
XLogP5.12
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 123598316
methyl 3-methoxy-2-[2-[[2-methoxy-5-(phenoxyiminomethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 123214825
methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378443
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531221
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl 3-methoxy-2-[2-[[2-methoxy-5-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 123372954
methyl (E)-3-methoxy-2-[2-[[2-methoxy-5-[(E)-C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531340
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 88531317) is methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1c(F)cc(/C=N/OCc2ccccc2)cc1OC.
What is the InChIKey of methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is AZHGFVRXPZZJMJ-LWVOQXOESA-N. The full InChI is InChI=1S/C27H26FNO6/c1-31-18-23(27(30)33-3)22-12-8-7-11-21(22)17-34-26-24(28)13-20(14-25(26)32-2)15-29-35-16-19-9-5-4-6-10-19/h4-15,18H,16-17H2,1-3H3/b23-18+,29-15+.
What are the key properties of methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 479.50 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 88531317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).