3-chloro-4-(2-oxopentoxy)benzaldehyde

C12H13ClO3 — CID 62044503

IUPAC3-chloro-4-(2-oxopentoxy)benzaldehyde
SMILESCCCC(=O)COc1ccc(C=O)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-2-3-10(15)8-16-12-5-4-9(7-14)6-11(12)13/h4-7H,2-3,8H2,1H3
InChIKeyNZTXYACDAZPLHT-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.90
Rot. Bonds6

About 3-chloro-4-(2-oxopentoxy)benzaldehyde

3-chloro-4-(2-oxopentoxy)benzaldehyde (PubChem CID 62044503) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-chloro-4-(2-oxopentoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-oxopentoxy)benzaldehyde
PubChem CID62044503
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name3-chloro-4-(2-oxopentoxy)benzaldehyde
SMILESCCCC(=O)COc1ccc(C=O)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-2-3-10(15)8-16-12-5-4-9(7-14)6-11(12)13/h4-7H,2-3,8H2,1H3
InChIKeyNZTXYACDAZPLHT-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-oxobutoxy)benzaldehyde
CID 62039792
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
4-but-2-enoxy-3-chlorobenzaldehyde
CID 76914545
4-[2-(3-bromophenyl)-2-oxoethoxy]-3-chlorobenzaldehyde
CID 62033108
3-chloro-4-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzaldehyde
CID 62033834
2-(2-chloro-4-formylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7341227
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
2-(2-chloro-4-formylphenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 17202192
5-(2-chloro-4-formylphenoxy)pentanehydrazide
CID 55214580
4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-oxopentoxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(2-oxopentoxy)benzaldehyde (CID 62044503) is 3-chloro-4-(2-oxopentoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-oxopentoxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(2-oxopentoxy)benzaldehyde is CCCC(=O)COc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-oxopentoxy)benzaldehyde?
The InChIKey is NZTXYACDAZPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-3-10(15)8-16-12-5-4-9(7-14)6-11(12)13/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-chloro-4-(2-oxopentoxy)benzaldehyde?
3-chloro-4-(2-oxopentoxy)benzaldehyde has a molecular weight of 240.69 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-oxopentoxy)benzaldehyde is sourced from PubChem (CID 62044503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).