methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C23H28N2O5 — CID 139911240

IUPACmethyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCC/C(=N\OC(CC)c1ccccn1)OCc1ccccc1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-5-21(20-13-9-10-14-24-20)30-25-22(6-2)29-15-17-11-7-8-12-18(17)19(16-27-3)23(26)28-4/h7-14,16,21H,5-6,15H2,1-4H3/b19-16+,25-22+
InChIKeyLYYYYLVUZUTOJR-JFXZCAOVSA-N
MW412.49 g/mol
LogP4.65
Rot. Bonds10

About methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 139911240) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID139911240
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCC/C(=N\OC(CC)c1ccccn1)OCc1ccccc1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-5-21(20-13-9-10-14-24-20)30-25-22(6-2)29-15-17-11-7-8-12-18(17)19(16-27-3)23(26)28-4/h7-14,16,21H,5-6,15H2,1-4H3/b19-16+,25-22+
InChIKeyLYYYYLVUZUTOJR-JFXZCAOVSA-N
XLogP4.65
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.65
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': '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

methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
CID 57300838
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
CID 57099928
methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326898
methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531480
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
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 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
CID 14996300

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 139911240) is methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CC/C(=N\OC(CC)c1ccccn1)OCc1ccccc1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is LYYYYLVUZUTOJR-JFXZCAOVSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-5-21(20-13-9-10-14-24-20)30-25-22(6-2)29-15-17-11-7-8-12-18(17)19(16-27-3)23(26)28-4/h7-14,16,21H,5-6,15H2,1-4H3/b19-16+,25-22+.
What are the key properties of methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 412.49 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 139911240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).