methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate

C13H14ClNO3 — CID 137276913

IUPACmethyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/C=N/Cc1ccc(Cl)cc1)=C(\C)O
InChIInChI=1S/C13H14ClNO3/c1-9(16)12(13(17)18-2)8-15-7-10-3-5-11(14)6-4-10/h3-6,8,16H,7H2,1-2H3/b12-9+,15-8+
InChIKeyXZNSCZQFINOZRP-DAJAYKEYSA-N
MW267.71 g/mol
LogP2.92
Rot. Bonds4

About methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate

methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate (PubChem CID 137276913) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate
PubChem CID137276913
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/C=N/Cc1ccc(Cl)cc1)=C(\C)O
InChIInChI=1S/C13H14ClNO3/c1-9(16)12(13(17)18-2)8-15-7-10-3-5-11(14)6-4-10/h3-6,8,16H,7H2,1-2H3/b12-9+,15-8+
InChIKeyXZNSCZQFINOZRP-DAJAYKEYSA-N
XLogP2.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate
CID 121476697
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
methyl 4-(4-chlorophenyl)-2-hydroxyiminobutanoate
CID 73432751
2-[(4-chlorophenyl)methylimino]ethanol
CID 89300193
methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77075841
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid
CID 103230482

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate (CID 137276913) is methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate is COC(=O)C(/C=N/Cc1ccc(Cl)cc1)=C(\C)O.
What is the InChIKey of methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is XZNSCZQFINOZRP-DAJAYKEYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-9(16)12(13(17)18-2)8-15-7-10-3-5-11(14)6-4-10/h3-6,8,16H,7H2,1-2H3/b12-9+,15-8+.
What are the key properties of methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate?
methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 267.71 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 137276913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).