3-(3-chloro-4-hydroxyphenyl)butanal

C10H11ClO2 — CID 117288100

IUPAC3-(3-chloro-4-hydroxyphenyl)butanal
SMILESCC(CC=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(4-5-12)8-2-3-10(13)9(11)6-8/h2-3,5-7,13H,4H2,1H3
InChIKeyXCKUGTFRJZOWBJ-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.74
Rot. Bonds3

About 3-(3-chloro-4-hydroxyphenyl)butanal

3-(3-chloro-4-hydroxyphenyl)butanal (PubChem CID 117288100) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxyphenyl)butanal
PubChem CID117288100
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-(3-chloro-4-hydroxyphenyl)butanal
SMILESCC(CC=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(4-5-12)8-2-3-10(13)9(11)6-8/h2-3,5-7,13H,4H2,1H3
InChIKeyXCKUGTFRJZOWBJ-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(dimethylamino)phenyl]butanal
CID 117324464
3-(3-chloro-4-propan-2-ylsulfanylphenyl)butanal
CID 117395497
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
CID 117329604
3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863
2-chloro-4-(1-sulfanylethyl)phenol
CID 137430767
3-(3-chloro-4-morpholin-4-ylphenyl)butanal
CID 117423190
2-(3-chloro-4-hydroxyphenyl)-2-[formyl(propan-2-yl)amino]acetic acid
CID 55232202
3-chloro-3-(3,4-dihydroxyphenyl)propanal
CID 88598261
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
CID 117384856
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
3-(3-amino-4-bromophenyl)butanal
CID 117107539

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxyphenyl)butanal?
The IUPAC name of 3-(3-chloro-4-hydroxyphenyl)butanal (CID 117288100) is 3-(3-chloro-4-hydroxyphenyl)butanal.
What is the SMILES notation for 3-(3-chloro-4-hydroxyphenyl)butanal?
The canonical SMILES for 3-(3-chloro-4-hydroxyphenyl)butanal is CC(CC=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-hydroxyphenyl)butanal?
The InChIKey is XCKUGTFRJZOWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(4-5-12)8-2-3-10(13)9(11)6-8/h2-3,5-7,13H,4H2,1H3.
What are the key properties of 3-(3-chloro-4-hydroxyphenyl)butanal?
3-(3-chloro-4-hydroxyphenyl)butanal has a molecular weight of 198.65 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxyphenyl)butanal is sourced from PubChem (CID 117288100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).