methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate

C19H19NO4 — CID 3402722

IUPACmethyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C19H19NO4/c1-13-4-10-17(23-2)16(12-13)20-18(21)11-7-14-5-8-15(9-6-14)19(22)24-3/h4-12H,1-3H3,(H,20,21)
InChIKeyJRBCUUVNJWIOAV-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.44
Rot. Bonds5

About methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 3402722) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID3402722
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C19H19NO4/c1-13-4-10-17(23-2)16(12-13)20-18(21)11-7-14-5-8-15(9-6-14)19(22)24-3/h4-12H,1-3H3,(H,20,21)
InChIKeyJRBCUUVNJWIOAV-UHFFFAOYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.44
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

4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300754
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
(E)-3-(4-acetamidophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 31252704
methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
CID 8838661
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 39423073
3-(3-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 887196
(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 2060872
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 94763117
N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 4200270

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate (CID 3402722) is methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)Nc2cc(C)ccc2OC)cc1.
What is the InChIKey of methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is JRBCUUVNJWIOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-4-10-17(23-2)16(12-13)20-18(21)11-7-14-5-8-15(9-6-14)19(22)24-3/h4-12H,1-3H3,(H,20,21).
What are the key properties of methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 3402722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).