methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate

C20H18Cl2N2O3 — CID 13386230

IUPACmethyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3c(Cl)n2)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-12(20(25)26-3)27-16-8-6-15(7-9-16)24(2)18-10-13-4-5-14(21)11-17(13)19(22)23-18/h4-12H,1-3H3
InChIKeyWUVOUDORYIMIIA-UHFFFAOYSA-N
MW405.28 g/mol
LogP5.25
Rot. Bonds5

About methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate

methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate (PubChem CID 13386230) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate
PubChem CID13386230
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Namemethyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3c(Cl)n2)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-12(20(25)26-3)27-16-8-6-15(7-9-16)24(2)18-10-13-4-5-14(21)11-17(13)19(22)23-18/h4-12H,1-3H3
InChIKeyWUVOUDORYIMIIA-UHFFFAOYSA-N
XLogP5.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate
CID 70481100
2-[4-[(7-chloroquinolin-3-yl)-methylamino]phenoxy]propanamide
CID 57126589
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate
CID 70540251
methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
CID 12893344
methyl 2-[4-[(4-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
CID 3428091
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
methyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 2427450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate (CID 13386230) is methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3c(Cl)n2)cc1.
What is the InChIKey of methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate?
The InChIKey is WUVOUDORYIMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-12(20(25)26-3)27-16-8-6-15(7-9-16)24(2)18-10-13-4-5-14(21)11-17(13)19(22)23-18/h4-12H,1-3H3.
What are the key properties of methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate?
methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate has a molecular weight of 405.28 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate is sourced from PubChem (CID 13386230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).