(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

C20H17ClN2O5 — CID 27938787

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCc1cccc2c(=O)n(CC(=O)OCc3cc(Cl)cc4c3OCOC4)cnc12
InChIInChI=1S/C20H17ClN2O5/c1-12-3-2-4-16-18(12)22-10-23(20(16)25)7-17(24)27-9-14-6-15(21)5-13-8-26-11-28-19(13)14/h2-6,10H,7-9,11H2,1H3
InChIKeyJWBKZFBKSNDEJI-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.97
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (PubChem CID 27938787) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
PubChem CID27938787
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCc1cccc2c(=O)n(CC(=O)OCc3cc(Cl)cc4c3OCOC4)cnc12
InChIInChI=1S/C20H17ClN2O5/c1-12-3-2-4-16-18(12)22-10-23(20(16)25)7-17(24)27-9-14-6-15(21)5-13-8-26-11-28-19(13)14/h2-6,10H,7-9,11H2,1H3
InChIKeyJWBKZFBKSNDEJI-UHFFFAOYSA-N
XLogP2.97
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate with MolForge

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27939323
benzyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938253
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 46648710
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
(6-methoxynaphthalen-2-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55554777
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630410
2-(3-methylphenoxy)ethyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 46649032
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55460305
[2-(cyclooctylamino)-2-oxoethyl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938357
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate
CID 7541687
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(tetrazol-1-yl)benzoate
CID 41238451
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (CID 27938787) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is Cc1cccc2c(=O)n(CC(=O)OCc3cc(Cl)cc4c3OCOC4)cnc12.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The InChIKey is JWBKZFBKSNDEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-12-3-2-4-16-18(12)22-10-23(20(16)25)7-17(24)27-9-14-6-15(21)5-13-8-26-11-28-19(13)14/h2-6,10H,7-9,11H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate has a molecular weight of 400.82 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 27938787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).