methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate

C16H14ClNO2 — CID 142653110

IUPACmethyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate
SMILESCOC(=O)c1cccc(N)c1C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c1-20-16(19)14-3-2-4-15(18)13(14)10-7-11-5-8-12(17)9-6-11/h2-10H,18H2,1H3
InChIKeyCXRDWHCFWZMVDB-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.88
Rot. Bonds3

About methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate

methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate (PubChem CID 142653110) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate
PubChem CID142653110
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Namemethyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate
SMILESCOC(=O)c1cccc(N)c1C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c1-20-16(19)14-3-2-4-15(18)13(14)10-7-11-5-8-12(17)9-6-11/h2-10H,18H2,1H3
InChIKeyCXRDWHCFWZMVDB-UHFFFAOYSA-N
XLogP3.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 2-amino-3-[(4-chlorophenyl)carbamoyl]benzoate
CID 69478568
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
hydrogen sulfite;methyl 2-aminobenzoate
CID 175096987
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
methyl 2-[2-(4-fluorophenyl)ethenyl]-3-morpholin-4-ylbenzoate
CID 175443779
dimethyl 3-[(E)-2-phenylethenyl]pyridine-2,4-dicarboxylate
CID 50915747

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate?
The IUPAC name of methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate (CID 142653110) is methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate is COC(=O)c1cccc(N)c1C=Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate?
The InChIKey is CXRDWHCFWZMVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-20-16(19)14-3-2-4-15(18)13(14)10-7-11-5-8-12(17)9-6-11/h2-10H,18H2,1H3.
What are the key properties of methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate?
methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate has a molecular weight of 287.75 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate is sourced from PubChem (CID 142653110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).