methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate

C27H27NO6 — CID 88531221

IUPACmethyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1cccc(/C=N/OCCOc2ccccc2)c1
InChIInChI=1S/C27H27NO6/c1-30-20-26(27(29)31-2)25-14-7-6-10-22(25)19-33-24-13-8-9-21(17-24)18-28-34-16-15-32-23-11-4-3-5-12-23/h3-14,17-18,20H,15-16,19H2,1-2H3/b26-20-,28-18+
InChIKeyZORUBZBAQZJLEU-GBVUWOBFSA-N
MW461.51 g/mol
LogP4.86
Rot. Bonds12

About methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate

methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate (PubChem CID 88531221) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
PubChem CID88531221
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Namemethyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1cccc(/C=N/OCCOc2ccccc2)c1
InChIInChI=1S/C27H27NO6/c1-30-20-26(27(29)31-2)25-14-7-6-10-22(25)19-33-24-13-8-9-21(17-24)18-28-34-16-15-32-23-11-4-3-5-12-23/h3-14,17-18,20H,15-16,19H2,1-2H3/b26-20-,28-18+
InChIKeyZORUBZBAQZJLEU-GBVUWOBFSA-N
XLogP4.86
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123928210
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
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
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl 3-methoxy-2-[2-[[2-methoxy-5-(phenoxyiminomethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 123214825
methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 123598316
methyl (E)-3-methoxy-2-[2-[[3-(prop-2-enylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532538

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate (CID 88531221) is methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1COc1cccc(/C=N/OCCOc2ccccc2)c1.
What is the InChIKey of methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate?
The InChIKey is ZORUBZBAQZJLEU-GBVUWOBFSA-N. The full InChI is InChI=1S/C27H27NO6/c1-30-20-26(27(29)31-2)25-14-7-6-10-22(25)19-33-24-13-8-9-21(17-24)18-28-34-16-15-32-23-11-4-3-5-12-23/h3-14,17-18,20H,15-16,19H2,1-2H3/b26-20-,28-18+.
What are the key properties of methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate?
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate has a molecular weight of 461.51 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 88531221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).