7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C17H14ClNO5 — CID 69124525

IUPAC7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1Cl
InChIInChI=1S/C17H14ClNO5/c1-19-16(20)11-3-2-9(7-13(11)18)10-6-12(17(21)22)15-14(8-10)23-4-5-24-15/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H,21,22)
InChIKeySWABJUVZMNFWTR-UHFFFAOYSA-N
MW347.75 g/mol
LogP2.84
Rot. Bonds3

About 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69124525) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69124525
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1Cl
InChIInChI=1S/C17H14ClNO5/c1-19-16(20)11-3-2-9(7-13(11)18)10-6-12(17(21)22)15-14(8-10)23-4-5-24-15/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H,21,22)
InChIKeySWABJUVZMNFWTR-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69124525) is 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1Cl.
What is the InChIKey of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is SWABJUVZMNFWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-19-16(20)11-3-2-9(7-13(11)18)10-6-12(17(21)22)15-14(8-10)23-4-5-24-15/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 347.75 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69124525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).