methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

C20H21NO5 — CID 154345882

IUPACmethyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(Cc1cccc(OC)c1)=NO
InChIInChI=1S/C20H21NO5/c1-24-13-18(20(22)26-3)16-9-4-5-10-17(16)19(21-23)12-14-7-6-8-15(11-14)25-2/h4-11,13,23H,12H2,1-3H3
InChIKeyQFNZILKQJGNOHR-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.28
Rot. Bonds7

About methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 154345882) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID154345882
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(Cc1cccc(OC)c1)=NO
InChIInChI=1S/C20H21NO5/c1-24-13-18(20(22)26-3)16-9-4-5-10-17(16)19(21-23)12-14-7-6-8-15(11-14)25-2/h4-11,13,23H,12H2,1-3H3
InChIKeyQFNZILKQJGNOHR-UHFFFAOYSA-N
XLogP3.28
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
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
4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol
CID 135923228
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
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
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 54279495
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598
methyl 2-[2-[3-(hydroxymethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
CID 54271872

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (CID 154345882) is methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C(Cc1cccc(OC)c1)=NO.
What is the InChIKey of methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is QFNZILKQJGNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-13-18(20(22)26-3)16-9-4-5-10-17(16)19(21-23)12-14-7-6-8-15(11-14)25-2/h4-11,13,23H,12H2,1-3H3.
What are the key properties of methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 355.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 154345882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).