tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate

C21H21ClN2O4 — CID 87869429

IUPACtert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate
SMILESCOc1cc(Oc2ccnc3cc(Cl)ncc23)ccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H21ClN2O4/c1-21(2,3)28-20(25)9-13-5-6-14(10-18(13)26-4)27-17-7-8-23-16-11-19(22)24-12-15(16)17/h5-8,10-12H,9H2,1-4H3
InChIKeyHZNZTRUIZTXHIV-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate

tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate (PubChem CID 87869429) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate
PubChem CID87869429
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nametert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate
SMILESCOc1cc(Oc2ccnc3cc(Cl)ncc23)ccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H21ClN2O4/c1-21(2,3)28-20(25)9-13-5-6-14(10-18(13)26-4)27-17-7-8-23-16-11-19(22)24-12-15(16)17/h5-8,10-12H,9H2,1-4H3
InChIKeyHZNZTRUIZTXHIV-UHFFFAOYSA-N
XLogP4.97
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-1,2-oxazol-3-yl)-2-[2-methoxy-4-[(7-methoxy-1,6-naphthyridin-4-yl)oxy]phenyl]acetamide
CID 24826072
2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-ethyl-1H-pyrazol-5-yl)acetamide
CID 24759093
6-(6,7-dimethoxyquinolin-4-yl)oxyquinoline-3-carboxylic acid
CID 59813662
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
tert-butyl 2-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]acetate
CID 147706697
tert-butyl N-[N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137279916
tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate
CID 148877479
2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 24759091
1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one
CID 157358435
4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
4-[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-methoxyphenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 24759206
1-[2-(6,7-dimethoxyquinolin-4-yl)oxy-4-methoxyphenyl]ethanone
CID 24879272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate (CID 87869429) is tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate is COc1cc(Oc2ccnc3cc(Cl)ncc23)ccc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate?
The InChIKey is HZNZTRUIZTXHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-21(2,3)28-20(25)9-13-5-6-14(10-18(13)26-4)27-17-7-8-23-16-11-19(22)24-12-15(16)17/h5-8,10-12H,9H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate?
tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate has a molecular weight of 400.86 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate is sourced from PubChem (CID 87869429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).