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

C19H20ClNO5 — CID 20991969

IUPAC2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCN(C)CCOc1ccc(Cl)cc1C1Oc2ccccc2OC1C(=O)O
InChIInChI=1S/C19H20ClNO5/c1-21(2)9-10-24-14-8-7-12(20)11-13(14)17-18(19(22)23)26-16-6-4-3-5-15(16)25-17/h3-8,11,17-18H,9-10H2,1-2H3,(H,22,23)
InChIKeyCQKMMVLACDUAES-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.25
Rot. Bonds6

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

2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20991969) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20991969
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCN(C)CCOc1ccc(Cl)cc1C1Oc2ccccc2OC1C(=O)O
InChIInChI=1S/C19H20ClNO5/c1-21(2)9-10-24-14-8-7-12(20)11-13(14)17-18(19(22)23)26-16-6-4-3-5-15(16)25-17/h3-8,11,17-18H,9-10H2,1-2H3,(H,22,23)
InChIKeyCQKMMVLACDUAES-UHFFFAOYSA-N
XLogP3.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20991969) is 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is CN(C)CCOc1ccc(Cl)cc1C1Oc2ccccc2OC1C(=O)O.
What is the InChIKey of 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is CQKMMVLACDUAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-21(2)9-10-24-14-8-7-12(20)11-13(14)17-18(19(22)23)26-16-6-4-3-5-15(16)25-17/h3-8,11,17-18H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 377.82 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20991969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).