4-(3-chloro-4-methoxyphenyl)butanal

C11H13ClO2 — CID 96658047

IUPAC4-(3-chloro-4-methoxyphenyl)butanal
SMILESCOc1ccc(CCCC=O)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-14-11-6-5-9(8-10(11)12)4-2-3-7-13/h5-8H,2-4H2,1H3
InChIKeyDRBROXBXXWUEOS-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.87
Rot. Bonds5

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

4-(3-chloro-4-methoxyphenyl)butanal (PubChem CID 96658047) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)butanal.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)butanal
PubChem CID96658047
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name4-(3-chloro-4-methoxyphenyl)butanal
SMILESCOc1ccc(CCCC=O)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-14-11-6-5-9(8-10(11)12)4-2-3-7-13/h5-8H,2-4H2,1H3
InChIKeyDRBROXBXXWUEOS-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
4-(3-chloro-4-methoxyphenyl)butanehydrazide
CID 116843564
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propanal
CID 117387535
N-[6-(3-chloro-4-methoxyphenyl)hexyl]cyclopropanamine
CID 65308462
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)butanal?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)butanal (CID 96658047) is 4-(3-chloro-4-methoxyphenyl)butanal.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)butanal?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)butanal is COc1ccc(CCCC=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)butanal?
The InChIKey is DRBROXBXXWUEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-14-11-6-5-9(8-10(11)12)4-2-3-7-13/h5-8H,2-4H2,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)butanal?
4-(3-chloro-4-methoxyphenyl)butanal has a molecular weight of 212.68 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)butanal is sourced from PubChem (CID 96658047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).