5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid

C14H18BrNO4 — CID 20991669

IUPAC5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESCOc1cc(Br)cc(C(=O)O)c1OCCN1CCCC1
InChIInChI=1S/C14H18BrNO4/c1-19-12-9-10(15)8-11(14(17)18)13(12)20-7-6-16-4-2-3-5-16/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyVSDYOAQUJNTOSU-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.63
Rot. Bonds6

About 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid

5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid (PubChem CID 20991669) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid
PubChem CID20991669
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESCOc1cc(Br)cc(C(=O)O)c1OCCN1CCCC1
InChIInChI=1S/C14H18BrNO4/c1-19-12-9-10(15)8-11(14(17)18)13(12)20-7-6-16-4-2-3-5-16/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyVSDYOAQUJNTOSU-UHFFFAOYSA-N
XLogP2.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 115962106
5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 22687384
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
2-[3-bromo-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60905299
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20989993
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The IUPAC name of 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid (CID 20991669) is 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid is COc1cc(Br)cc(C(=O)O)c1OCCN1CCCC1.
What is the InChIKey of 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The InChIKey is VSDYOAQUJNTOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-19-12-9-10(15)8-11(14(17)18)13(12)20-7-6-16-4-2-3-5-16/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid?
5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 20991669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).