5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide

C20H15ClN2O7 — CID 19461798

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C20H15ClN2O7/c21-15-10-13(23(25)26)2-5-16(15)29-11-14-3-6-18(30-14)20(24)22-12-1-4-17-19(9-12)28-8-7-27-17/h1-6,9-10H,7-8,11H2,(H,22,24)
InChIKeyWAKSFOZAHPKVIZ-UHFFFAOYSA-N
MW430.80 g/mol
LogP4.44
Rot. Bonds6

About 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide

5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide (PubChem CID 19461798) has the molecular formula C20H15ClN2O7 and a molecular weight of 430.80 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
PubChem CID19461798
Molecular FormulaC20H15ClN2O7
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C20H15ClN2O7/c21-15-10-13(23(25)26)2-5-16(15)29-11-14-3-6-18(30-14)20(24)22-12-1-4-17-19(9-12)28-8-7-27-17/h1-6,9-10H,7-8,11H2,(H,22,24)
InChIKeyWAKSFOZAHPKVIZ-UHFFFAOYSA-N
XLogP4.44
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 60588817
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19459453
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19461875
5-[(2-cyanophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 47051140
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3-hydroxyphenyl)furan-2-carboxamide
CID 19459722
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19461879
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463254
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19463522
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19461888
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide
CID 19461861

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide (CID 19461798) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?
The InChIKey is WAKSFOZAHPKVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O7/c21-15-10-13(23(25)26)2-5-16(15)29-11-14-3-6-18(30-14)20(24)22-12-1-4-17-19(9-12)28-8-7-27-17/h1-6,9-10H,7-8,11H2,(H,22,24).
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide has a molecular weight of 430.80 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide is sourced from PubChem (CID 19461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).