methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate

C23H20N2O4 — CID 76870076

IUPACmethyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2ccc(Oc3cccnc3)c(C)c2)cc1
InChIInChI=1S/C23H20N2O4/c1-16-14-19(10-11-21(16)29-20-4-3-13-24-15-20)25-22(26)12-7-17-5-8-18(9-6-17)23(27)28-2/h3-15H,1-2H3,(H,25,26)
InChIKeyCTJDEZKANPBMPW-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 76870076) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID76870076
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Namemethyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2ccc(Oc3cccnc3)c(C)c2)cc1
InChIInChI=1S/C23H20N2O4/c1-16-14-19(10-11-21(16)29-20-4-3-13-24-15-20)25-22(26)12-7-17-5-8-18(9-6-17)23(27)28-2/h3-15H,1-2H3,(H,25,26)
InChIKeyCTJDEZKANPBMPW-UHFFFAOYSA-N
XLogP4.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 166194257
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
(E)-N-(3-methyl-4-pyridin-3-yloxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 60581339
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
1-amino-N-(3-methyl-4-pyridin-3-yloxyphenyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119864481
7-amino-N-(3-methyl-4-pyridin-3-yloxyphenyl)heptanamide
CID 119864464
N-(3-methyl-4-pyridin-3-yloxyphenyl)-3-phenylprop-2-ynamide
CID 166220719
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
(E)-3-(4-acetamidophenyl)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]prop-2-enamide
CID 47740224
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate (CID 76870076) is methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)Nc2ccc(Oc3cccnc3)c(C)c2)cc1.
What is the InChIKey of methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is CTJDEZKANPBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-16-14-19(10-11-21(16)29-20-4-3-13-24-15-20)25-22(26)12-7-17-5-8-18(9-6-17)23(27)28-2/h3-15H,1-2H3,(H,25,26).
What are the key properties of methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-methyl-4-pyridin-3-yloxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 76870076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).