N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H18N2O6 — CID 1370835

IUPACN-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1
InChIInChI=1S/C21H18N2O6/c1-26-18-12-14(5-6-15(18)23-21(25)17-3-2-8-27-17)22-20(24)13-4-7-16-19(11-13)29-10-9-28-16/h2-8,11-12H,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyJIPAYLYSQVIREG-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.56
Rot. Bonds5

About N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1370835) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1370835
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC NameN-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1
InChIInChI=1S/C21H18N2O6/c1-26-18-12-14(5-6-15(18)23-21(25)17-3-2-8-27-17)22-20(24)13-4-7-16-19(11-13)29-10-9-28-16/h2-8,11-12H,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyJIPAYLYSQVIREG-UHFFFAOYSA-N
XLogP3.56
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide 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 N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1370835) is N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1.
What is the InChIKey of N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JIPAYLYSQVIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-26-18-12-14(5-6-15(18)23-21(25)17-3-2-8-27-17)22-20(24)13-4-7-16-19(11-13)29-10-9-28-16/h2-8,11-12H,9-10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1370835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).