methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate

C22H25NO5 — CID 57099928

IUPACmethyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
SMILESCC=C(NOCc1ccccc1)OCc1ccccc1C(=COC)C(=O)OC
InChIInChI=1S/C22H25NO5/c1-4-21(23-28-14-17-10-6-5-7-11-17)27-15-18-12-8-9-13-19(18)20(16-25-2)22(24)26-3/h4-13,16,23H,14-15H2,1-3H3
InChIKeyPCJLXDYHYSYXDR-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.95
Rot. Bonds10

About methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate

methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate (PubChem CID 57099928) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
PubChem CID57099928
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
SMILESCC=C(NOCc1ccccc1)OCc1ccccc1C(=COC)C(=O)OC
InChIInChI=1S/C22H25NO5/c1-4-21(23-28-14-17-10-6-5-7-11-17)27-15-18-12-8-9-13-19(18)20(16-25-2)22(24)26-3/h4-13,16,23H,14-15H2,1-3H3
InChIKeyPCJLXDYHYSYXDR-UHFFFAOYSA-N
XLogP3.95
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108
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 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
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate (CID 57099928) is methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate is CC=C(NOCc1ccccc1)OCc1ccccc1C(=COC)C(=O)OC.
What is the InChIKey of methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate?
The InChIKey is PCJLXDYHYSYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-21(23-28-14-17-10-6-5-7-11-17)27-15-18-12-8-9-13-19(18)20(16-25-2)22(24)26-3/h4-13,16,23H,14-15H2,1-3H3.
What are the key properties of methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate?
methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 57099928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).