4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid

C15H20ClNO4 — CID 117498916

IUPAC4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
SMILESCOc1cc(Cl)cc(CCCC(=O)O)c1OC1CN(C)C1
InChIInChI=1S/C15H20ClNO4/c1-17-8-12(9-17)21-15-10(4-3-5-14(18)19)6-11(16)7-13(15)20-2/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyLGWULWIYRVQMIH-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.45
Rot. Bonds7

About 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid

4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid (PubChem CID 117498916) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
PubChem CID117498916
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
SMILESCOc1cc(Cl)cc(CCCC(=O)O)c1OC1CN(C)C1
InChIInChI=1S/C15H20ClNO4/c1-17-8-12(9-17)21-15-10(4-3-5-14(18)19)6-11(16)7-13(15)20-2/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyLGWULWIYRVQMIH-UHFFFAOYSA-N
XLogP2.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)butanoic acid
CID 117481287
2-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
CID 117430106
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
1-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]ethanol
CID 117432342
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117479478
1-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]cyclobutan-1-amine
CID 117478270
1-[2-(5-chloro-2-cyclopropyloxy-3-methoxyphenyl)ethyl]piperazine
CID 117495669
4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
CID 117473451
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
4-[3-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117376219

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid?
The IUPAC name of 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid (CID 117498916) is 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid?
The canonical SMILES for 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid is COc1cc(Cl)cc(CCCC(=O)O)c1OC1CN(C)C1.
What is the InChIKey of 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid?
The InChIKey is LGWULWIYRVQMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-17-8-12(9-17)21-15-10(4-3-5-14(18)19)6-11(16)7-13(15)20-2/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid?
4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid is sourced from PubChem (CID 117498916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).