3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H17NO6 — CID 2885756

IUPAC3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(OC)c1
InChIInChI=1S/C16H17NO6/c1-21-8-3-4-9(12(7-8)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-7,10-11,13-14H,1-2H3,(H,17,18)(H,19,20)
InChIKeyYJFRWKBHTHRBMP-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.30
Rot. Bonds5

About 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2885756) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2885756
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(OC)c1
InChIInChI=1S/C16H17NO6/c1-21-8-3-4-9(12(7-8)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-7,10-11,13-14H,1-2H3,(H,17,18)(H,19,20)
InChIKeyYJFRWKBHTHRBMP-UHFFFAOYSA-N
XLogP1.30
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2885756) is 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YJFRWKBHTHRBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-21-8-3-4-9(12(7-8)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-7,10-11,13-14H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2885756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).