methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate

C18H15ClFNO5 — CID 67294308

IUPACmethyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(C(=O)c2ccc(F)c(Cl)c2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H15ClFNO5/c1-18(2)25-8-11-10(7-21-14(16(11)26-18)17(23)24-3)15(22)9-4-5-13(20)12(19)6-9/h4-7H,8H2,1-3H3
InChIKeyORPGSMGMRWMSRV-UHFFFAOYSA-N
MW379.77 g/mol
LogP3.54
Rot. Bonds3

About methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate

methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (PubChem CID 67294308) has the molecular formula C18H15ClFNO5 and a molecular weight of 379.77 g/mol. Its IUPAC name is methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
PubChem CID67294308
Molecular FormulaC18H15ClFNO5
Molecular Weight379.77 g/mol
Exact Mass379.06
IUPAC Namemethyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(C(=O)c2ccc(F)c(Cl)c2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H15ClFNO5/c1-18(2)25-8-11-10(7-21-14(16(11)26-18)17(23)24-3)15(22)9-4-5-13(20)12(19)6-9/h4-7H,8H2,1-3H3
InChIKeyORPGSMGMRWMSRV-UHFFFAOYSA-N
XLogP3.54
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The IUPAC name of methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (CID 67294308) is methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is COC(=O)c1ncc(C(=O)c2ccc(F)c(Cl)c2)c2c1OC(C)(C)OC2.
What is the InChIKey of methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The InChIKey is ORPGSMGMRWMSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO5/c1-18(2)25-8-11-10(7-21-14(16(11)26-18)17(23)24-3)15(22)9-4-5-13(20)12(19)6-9/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate has a molecular weight of 379.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is sourced from PubChem (CID 67294308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).