3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal

C15H20ClNO3 — CID 117479478

IUPAC3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal
SMILESCOc1cc(Cl)cc(C(C)CC=O)c1OC1CN(C)C1
InChIInChI=1S/C15H20ClNO3/c1-10(4-5-18)13-6-11(16)7-14(19-3)15(13)20-12-8-17(2)9-12/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyZCWWHMPBBBRYKH-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.73
Rot. Bonds6

About 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal

3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal (PubChem CID 117479478) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal.

Molecular Properties

Compound Name3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal
PubChem CID117479478
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal
SMILESCOc1cc(Cl)cc(C(C)CC=O)c1OC1CN(C)C1
InChIInChI=1S/C15H20ClNO3/c1-10(4-5-18)13-6-11(16)7-14(19-3)15(13)20-12-8-17(2)9-12/h5-7,10,12H,4,8-9H2,1-3H3
InChIKeyZCWWHMPBBBRYKH-UHFFFAOYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]ethanol
CID 117432342
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
CID 117498254
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal
CID 117390184
2-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
CID 117430106
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
1-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]cyclobutan-1-amine
CID 117478270
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117498916
3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117338485
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-[3-methoxy-2-(thian-4-yloxy)phenyl]butanal
CID 117475105

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal?
The IUPAC name of 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal (CID 117479478) is 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal.
What is the SMILES notation for 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal?
The canonical SMILES for 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal is COc1cc(Cl)cc(C(C)CC=O)c1OC1CN(C)C1.
What is the InChIKey of 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal?
The InChIKey is ZCWWHMPBBBRYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(4-5-18)13-6-11(16)7-14(19-3)15(13)20-12-8-17(2)9-12/h5-7,10,12H,4,8-9H2,1-3H3.
What are the key properties of 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal?
3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal has a molecular weight of 297.78 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal is sourced from PubChem (CID 117479478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).