methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate

C21H18N2O3 — CID 72685101

IUPACmethyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2cccc3ccc(C)nc23)cc1
InChIInChI=1S/C21H18N2O3/c1-14-6-10-16-4-3-5-18(20(16)22-14)23-19(24)13-9-15-7-11-17(12-8-15)21(25)26-2/h3-13H,1-2H3,(H,23,24)
InChIKeyVLCCULJTCYAPTP-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 72685101) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID72685101
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namemethyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)Nc2cccc3ccc(C)nc23)cc1
InChIInChI=1S/C21H18N2O3/c1-14-6-10-16-4-3-5-18(20(16)22-14)23-19(24)13-9-15-7-11-17(12-8-15)21(25)26-2/h3-13H,1-2H3,(H,23,24)
InChIKeyVLCCULJTCYAPTP-UHFFFAOYSA-N
XLogP3.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

3-(4-fluorophenyl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685075
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685102
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685068
methyl 2-[(2-methylquinolin-8-yl)amino]-2-oxoacetate
CID 112617186
methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 78687366
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144895
2-methoxy-N-(2-methylquinolin-8-yl)acetamide
CID 62999446
(E)-3-(4-ethoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123412
(E)-3-phenyl-N-quinolin-8-ylprop-2-enamide
CID 952598
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate (CID 72685101) is methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)Nc2cccc3ccc(C)nc23)cc1.
What is the InChIKey of methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is VLCCULJTCYAPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14-6-10-16-4-3-5-18(20(16)22-14)23-19(24)13-9-15-7-11-17(12-8-15)21(25)26-2/h3-13H,1-2H3,(H,23,24).
What are the key properties of methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 346.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 72685101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).