3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal

C14H19ClO2 — CID 117390184

IUPAC3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal
SMILESCOc1cc(Cl)cc(C(C)CC=O)c1C(C)C
InChIInChI=1S/C14H19ClO2/c1-9(2)14-12(10(3)5-6-16)7-11(15)8-13(14)17-4/h6-10H,5H2,1-4H3
InChIKeyDASAVDWFKPTFIS-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.16
Rot. Bonds5

About 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal

3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal (PubChem CID 117390184) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal.

Molecular Properties

Compound Name3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal
PubChem CID117390184
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal
SMILESCOc1cc(Cl)cc(C(C)CC=O)c1C(C)C
InChIInChI=1S/C14H19ClO2/c1-9(2)14-12(10(3)5-6-16)7-11(15)8-13(14)17-4/h6-10H,5H2,1-4H3
InChIKeyDASAVDWFKPTFIS-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117479478
3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117432171
3-(5-chloro-2-propan-2-ylphenyl)butanal
CID 117322645
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
(5-chloro-3-methoxy-2-propan-2-ylphenyl)methanamine
CID 84680067
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal?
The IUPAC name of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal (CID 117390184) is 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal.
What is the SMILES notation for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal?
The canonical SMILES for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal is COc1cc(Cl)cc(C(C)CC=O)c1C(C)C.
What is the InChIKey of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal?
The InChIKey is DASAVDWFKPTFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-9(2)14-12(10(3)5-6-16)7-11(15)8-13(14)17-4/h6-10H,5H2,1-4H3.
What are the key properties of 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal?
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal has a molecular weight of 254.76 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal is sourced from PubChem (CID 117390184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).