methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate

C18H16ClNO4 — CID 40627752

IUPACmethyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C18H16ClNO4/c1-23-16-9-8-14(19)11-15(16)20-17(21)10-5-12-3-6-13(7-4-12)18(22)24-2/h3-11H,1-2H3,(H,20,21)/b10-5+
InChIKeyYUOUHHZQNMADJU-BJMVGYQFSA-N
MW345.78 g/mol
LogP3.79
Rot. Bonds5

About methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 40627752) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID40627752
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Namemethyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C18H16ClNO4/c1-23-16-9-8-14(19)11-15(16)20-17(21)10-5-12-3-6-13(7-4-12)18(22)24-2/h3-11H,1-2H3,(H,20,21)/b10-5+
InChIKeyYUOUHHZQNMADJU-BJMVGYQFSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
(E)-N-(5-chloro-2-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 8763385
N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
CID 8838661
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
(E)-N-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 6017178
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate (CID 40627752) is methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is YUOUHHZQNMADJU-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-23-16-9-8-14(19)11-15(16)20-17(21)10-5-12-3-6-13(7-4-12)18(22)24-2/h3-11H,1-2H3,(H,20,21)/b10-5+.
What are the key properties of methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 345.78 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 40627752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).