3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid

C15H20ClNO6 — CID 171074357

IUPAC3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid
SMILESCOCCN(CCOC)C(=O)c1cc(Cl)cc(C(=O)O)c1OC
InChIInChI=1S/C15H20ClNO6/c1-21-6-4-17(5-7-22-2)14(18)11-8-10(16)9-12(15(19)20)13(11)23-3/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyIEUPVNUPHWFQBQ-UHFFFAOYSA-N
MW345.78 g/mol
LogP1.78
Rot. Bonds9

About 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid

3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid (PubChem CID 171074357) has the molecular formula C15H20ClNO6 and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid
PubChem CID171074357
Molecular FormulaC15H20ClNO6
Molecular Weight345.78 g/mol
Exact Mass345.10
IUPAC Name3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid
SMILESCOCCN(CCOC)C(=O)c1cc(Cl)cc(C(=O)O)c1OC
InChIInChI=1S/C15H20ClNO6/c1-21-6-4-17(5-7-22-2)14(18)11-8-10(16)9-12(15(19)20)13(11)23-3/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyIEUPVNUPHWFQBQ-UHFFFAOYSA-N
XLogP1.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid
CID 171074177
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61074145
5-chloro-3-(dimethylamino)-2-methoxybenzoic acid
CID 10728138
5-chloro-N-(2-chloroethyl)-2-iodo-N-(2-methoxyethyl)benzamide
CID 114029716
4-amino-5-chloro-2-methoxy-N,N-bis(2-methoxyethyl)benzamide
CID 119672646
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
5-chloro-2-hydrazinyl-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 62247658
5-chloro-2-hydrazinyl-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 113468065
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-N-ethyl-N-(2-methoxyethyl)-2-(methylamino)benzamide
CID 55046766

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid (CID 171074357) is 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid is COCCN(CCOC)C(=O)c1cc(Cl)cc(C(=O)O)c1OC.
What is the InChIKey of 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid?
The InChIKey is IEUPVNUPHWFQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO6/c1-21-6-4-17(5-7-22-2)14(18)11-8-10(16)9-12(15(19)20)13(11)23-3/h8-9H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid?
3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid has a molecular weight of 345.78 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)carbamoyl]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 171074357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).