3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate

C15H21NO4 — CID 42230796

IUPAC3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)[O-])ccc1OCC[NH+]1CCCC1
InChIInChI=1S/C15H21NO4/c1-2-19-14-11-12(15(17)18)5-6-13(14)20-10-9-16-7-3-4-8-16/h5-6,11H,2-4,7-10H2,1H3,(H,17,18)
InChIKeyMHTFBXVRFPRDLH-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.49
Rot. Bonds7

About 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate

3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate (PubChem CID 42230796) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate.

Molecular Properties

Compound Name3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
PubChem CID42230796
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)[O-])ccc1OCC[NH+]1CCCC1
InChIInChI=1S/C15H21NO4/c1-2-19-14-11-12(15(17)18)5-6-13(14)20-10-9-16-7-3-4-8-16/h5-6,11H,2-4,7-10H2,1H3,(H,17,18)
InChIKeyMHTFBXVRFPRDLH-UHFFFAOYSA-N
XLogP-0.49
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate
CID 42338947
3-ethoxy-4-methoxybenzoate
CID 7020473
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
3-chloro-4-ethoxybenzoate
CID 6927202
(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate
CID 28875493
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate?
The IUPAC name of 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate (CID 42230796) is 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate.
What is the SMILES notation for 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate?
The canonical SMILES for 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate is CCOc1cc(C(=O)[O-])ccc1OCC[NH+]1CCCC1.
What is the InChIKey of 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate?
The InChIKey is MHTFBXVRFPRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-19-14-11-12(15(17)18)5-6-13(14)20-10-9-16-7-3-4-8-16/h5-6,11H,2-4,7-10H2,1H3,(H,17,18).
What are the key properties of 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate?
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate has a molecular weight of 279.34 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate is sourced from PubChem (CID 42230796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).