methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C27H34N2O5 — CID 88531399

IUPACmethyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1cc(C)c(/C=N/OCCN2CCCC2)cc1C
InChIInChI=1S/C27H34N2O5/c1-20-16-26(21(2)15-23(20)17-28-34-14-13-29-11-7-8-12-29)33-18-22-9-5-6-10-24(22)25(19-31-3)27(30)32-4/h5-6,9-10,15-17,19H,7-8,11-14,18H2,1-4H3/b25-19-,28-17+
InChIKeyDLBRPTKGWIZRLQ-DGLIZSAUSA-N
MW466.58 g/mol
LogP4.49
Rot. Bonds11

About methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 88531399) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID88531399
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namemethyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1COc1cc(C)c(/C=N/OCCN2CCCC2)cc1C
InChIInChI=1S/C27H34N2O5/c1-20-16-26(21(2)15-23(20)17-28-34-14-13-29-11-7-8-12-29)33-18-22-9-5-6-10-24(22)25(19-31-3)27(30)32-4/h5-6,9-10,15-17,19H,7-8,11-14,18H2,1-4H3/b25-19-,28-17+
InChIKeyDLBRPTKGWIZRLQ-DGLIZSAUSA-N
XLogP4.49
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.49
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)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378489
2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123341056
methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531480
methyl 2-[2-[[2,5-dimethyl-4-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954973
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531221
methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 123598316
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 87774170
methyl 3-methoxy-2-[2-[[2-methoxy-5-(phenoxyiminomethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 123214825
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 88531399) is methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1COc1cc(C)c(/C=N/OCCN2CCCC2)cc1C.
What is the InChIKey of methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is DLBRPTKGWIZRLQ-DGLIZSAUSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-20-16-26(21(2)15-23(20)17-28-34-14-13-29-11-7-8-12-29)33-18-22-9-5-6-10-24(22)25(19-31-3)27(30)32-4/h5-6,9-10,15-17,19H,7-8,11-14,18H2,1-4H3/b25-19-,28-17+.
What are the key properties of methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 466.58 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 88531399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).