methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C28H26FNO5 — CID 172940524

IUPACmethyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(OC(F)=Cc2ccccc2)c1
InChIInChI=1S/C28H26FNO5/c1-20(22-13-9-14-24(17-22)35-27(29)16-21-10-5-4-6-11-21)30-34-18-23-12-7-8-15-25(23)26(19-32-2)28(31)33-3/h4-17,19H,18H2,1-3H3/b26-19+,27-16?,30-20+
InChIKeyCFJAEURGCCCKAM-BACYIUNBSA-N
MW475.52 g/mol
LogP6.13
Rot. Bonds10

About methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 172940524) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID172940524
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Namemethyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(OC(F)=Cc2ccccc2)c1
InChIInChI=1S/C28H26FNO5/c1-20(22-13-9-14-24(17-22)35-27(29)16-21-10-5-4-6-11-21)30-34-18-23-12-7-8-15-25(23)26(19-32-2)28(31)33-3/h4-17,19H,18H2,1-3H3/b26-19+,27-16?,30-20+
InChIKeyCFJAEURGCCCKAM-BACYIUNBSA-N
XLogP6.13
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 142683034
(E)-1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]-N-phenylmethoxyethanimine
CID 141415035
2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide
CID 173469814
2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173138833
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
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-[[2-methoxy-5-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 123372954
2-[2-[[1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173055897
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 (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 172940524) is methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(OC(F)=Cc2ccccc2)c1.
What is the InChIKey of methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is CFJAEURGCCCKAM-BACYIUNBSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-20(22-13-9-14-24(17-22)35-27(29)16-21-10-5-4-6-11-21)30-34-18-23-12-7-8-15-25(23)26(19-32-2)28(31)33-3/h4-17,19H,18H2,1-3H3/b26-19+,27-16?,30-20+.
What are the key properties of methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 475.52 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 172940524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).