5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid

C17H17NO6 — CID 120820643

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC2COc3ccccc3O2)cc1C(=O)O
InChIInChI=1S/C17H17NO6/c1-2-12-11(17(20)21)7-15(24-12)16(19)18-8-10-9-22-13-5-3-4-6-14(13)23-10/h3-7,10H,2,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQQTKJCYXQGQIBA-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.11
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid (PubChem CID 120820643) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid
PubChem CID120820643
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCC2COc3ccccc3O2)cc1C(=O)O
InChIInChI=1S/C17H17NO6/c1-2-12-11(17(20)21)7-15(24-12)16(19)18-8-10-9-22-13-5-3-4-6-14(13)23-10/h3-7,10H,2,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQQTKJCYXQGQIBA-UHFFFAOYSA-N
XLogP2.11
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methylsulfanylfuran-2-carboxamide
CID 86940495
3-benzyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42376774
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methoxy-4-oxopyran-2-carboxamide
CID 128963561
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid (CID 120820643) is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NCC2COc3ccccc3O2)cc1C(=O)O.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
The InChIKey is QQTKJCYXQGQIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-2-12-11(17(20)21)7-15(24-12)16(19)18-8-10-9-22-13-5-3-4-6-14(13)23-10/h3-7,10H,2,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120820643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).