methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate

C18H17NO4 — CID 166436991

IUPACmethyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1)=C(\O)c1ccccc1OC
InChIInChI=1S/C18H17NO4/c1-22-16-11-7-6-10-14(16)17(20)15(18(21)23-2)12-19-13-8-4-3-5-9-13/h3-12,20H,1-2H3/b17-15-,19-12+
InChIKeyDLQDMNWJMCDQTE-OISSKHQPSA-N
MW311.34 g/mol
LogP3.54
Rot. Bonds5

About methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate

methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate (PubChem CID 166436991) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
PubChem CID166436991
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1)=C(\O)c1ccccc1OC
InChIInChI=1S/C18H17NO4/c1-22-16-11-7-6-10-14(16)17(20)15(18(21)23-2)12-19-13-8-4-3-5-9-13/h3-12,20H,1-2H3/b17-15-,19-12+
InChIKeyDLQDMNWJMCDQTE-OISSKHQPSA-N
XLogP3.54
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135624465
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
methyl 2-(2-methoxyphenyl)buta-2,3-dienoate
CID 102231144
ethane;methyl 2-methoxybenzoate
CID 178037044
N-ethylidene-2-methoxybenzamide
CID 59324630
CID 135043978
CID 135043978
2-methoxybenzoyl iodide
CID 139677083
1-[3-methoxy-2-[2-(phenyliminomethyl)phenyl]phenyl]ethanone
CID 11812637
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
(E)-2-hydroxy-1,2-bis(2-methoxyphenyl)ethenediazonium
CID 11022356

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate (CID 166436991) is methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate is COC(=O)C(/C=N/c1ccccc1)=C(\O)c1ccccc1OC.
What is the InChIKey of methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate?
The InChIKey is DLQDMNWJMCDQTE-OISSKHQPSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16-11-7-6-10-14(16)17(20)15(18(21)23-2)12-19-13-8-4-3-5-9-13/h3-12,20H,1-2H3/b17-15-,19-12+.
What are the key properties of methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate?
methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate is sourced from PubChem (CID 166436991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).