methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H15F2NO6 — CID 134131679

IUPACmethyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2
InChIInChI=1S/C18H15F2NO6/c1-24-18(23)9-2-4-12-14(6-9)27-10(7-25-12)8-26-13-5-3-11(19)15(16(13)20)17(21)22/h2-6,10H,7-8H2,1H3,(H2,21,22)
InChIKeyCTYGQQDNUSRRMA-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.07
Rot. Bonds5

About methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate

methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 134131679) has the molecular formula C18H15F2NO6 and a molecular weight of 379.32 g/mol. Its IUPAC name is methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID134131679
Molecular FormulaC18H15F2NO6
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Namemethyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2
InChIInChI=1S/C18H15F2NO6/c1-24-18(23)9-2-4-12-14(6-9)27-10(7-25-12)8-26-13-5-3-11(19)15(16(13)20)17(21)22/h2-6,10H,7-8H2,1H3,(H2,21,22)
InChIKeyCTYGQQDNUSRRMA-UHFFFAOYSA-N
XLogP2.07
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 134131679) is methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate is COC(=O)c1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2.
What is the InChIKey of methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is CTYGQQDNUSRRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO6/c1-24-18(23)9-2-4-12-14(6-9)27-10(7-25-12)8-26-13-5-3-11(19)15(16(13)20)17(21)22/h2-6,10H,7-8H2,1H3,(H2,21,22).
What are the key properties of methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 379.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 134131679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).