3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid

C17H16ClNO5 — CID 45418602

IUPAC3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid
SMILESCCOc1ccccc1NC(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-2-23-15-6-4-3-5-13(15)19-16(20)10-24-14-8-7-11(17(21)22)9-12(14)18/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyNWWIYFPLUHVBTA-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.45
Rot. Bonds7

About 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid

3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid (PubChem CID 45418602) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid
PubChem CID45418602
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid
SMILESCCOc1ccccc1NC(=O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-2-23-15-6-4-3-5-13(15)19-16(20)10-24-14-8-7-11(17(21)22)9-12(14)18/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyNWWIYFPLUHVBTA-UHFFFAOYSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid (CID 45418602) is 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid is CCOc1ccccc1NC(=O)COc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is NWWIYFPLUHVBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-2-23-15-6-4-3-5-13(15)19-16(20)10-24-14-8-7-11(17(21)22)9-12(14)18/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid?
3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 349.77 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-ethoxyanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 45418602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).