3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H15NO5 — CID 3127941

IUPAC3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C20H15NO5/c22-19(17-14-7-8-15(26-14)18(17)20(23)24)21-10-5-6-12-11-3-1-2-4-13(11)25-16(12)9-10/h1-9,14-15,17-18H,(H,21,22)(H,23,24)
InChIKeyVNFAUCBJBFZGGQ-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.18
Rot. Bonds3

About 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3127941) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3127941
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C20H15NO5/c22-19(17-14-7-8-15(26-14)18(17)20(23)24)21-10-5-6-12-11-3-1-2-4-13(11)25-16(12)9-10/h1-9,14-15,17-18H,(H,21,22)(H,23,24)
InChIKeyVNFAUCBJBFZGGQ-UHFFFAOYSA-N
XLogP3.18
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1S,2R,3S,4R)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11917431
(1R,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556832
(1R,2S,3S,4R)-3-[(4-anilinophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722388
(1R,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124721168
(1S,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51412176
(1R,6R)-6-(dibenzofuran-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 806478
(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1203748
(1R,2R,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716275
(1S,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40513258
(1S,2R,3R,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299770
3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162110

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3127941) is 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)oc1ccccc12.
What is the InChIKey of 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VNFAUCBJBFZGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c22-19(17-14-7-8-15(26-14)18(17)20(23)24)21-10-5-6-12-11-3-1-2-4-13(11)25-16(12)9-10/h1-9,14-15,17-18H,(H,21,22)(H,23,24).
What are the key properties of 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3127941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).