3-chloro-2-(3-ethoxypropoxy)benzaldehyde

C12H15ClO3 — CID 112611490

IUPAC3-chloro-2-(3-ethoxypropoxy)benzaldehyde
SMILESCCOCCCOc1c(Cl)cccc1C=O
InChIInChI=1S/C12H15ClO3/c1-2-15-7-4-8-16-12-10(9-14)5-3-6-11(12)13/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZPTLCOIKUKFGMR-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.96
Rot. Bonds7

About 3-chloro-2-(3-ethoxypropoxy)benzaldehyde

3-chloro-2-(3-ethoxypropoxy)benzaldehyde (PubChem CID 112611490) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-chloro-2-(3-ethoxypropoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-(3-ethoxypropoxy)benzaldehyde
PubChem CID112611490
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-chloro-2-(3-ethoxypropoxy)benzaldehyde
SMILESCCOCCCOc1c(Cl)cccc1C=O
InChIInChI=1S/C12H15ClO3/c1-2-15-7-4-8-16-12-10(9-14)5-3-6-11(12)13/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyZPTLCOIKUKFGMR-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
CID 112611484
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde
CID 112611214
3-chloro-2-(2-ethylbutoxy)benzaldehyde
CID 112611417
3-(2-chloro-6-formylphenoxy)-N-methylpropanamide
CID 112611514
N-[2-(2,6-dichlorophenoxy)ethyl]-2-ethoxyethanamine
CID 62599266
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
3-chloro-2-(cyclopropylmethoxymethoxy)benzaldehyde
CID 106929631
3-chloro-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 112611328
2-(2-chloro-6-formylphenoxy)acetic acid
CID 91570731
3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
CID 61491424

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-ethoxypropoxy)benzaldehyde?
The IUPAC name of 3-chloro-2-(3-ethoxypropoxy)benzaldehyde (CID 112611490) is 3-chloro-2-(3-ethoxypropoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-2-(3-ethoxypropoxy)benzaldehyde?
The canonical SMILES for 3-chloro-2-(3-ethoxypropoxy)benzaldehyde is CCOCCCOc1c(Cl)cccc1C=O.
What is the InChIKey of 3-chloro-2-(3-ethoxypropoxy)benzaldehyde?
The InChIKey is ZPTLCOIKUKFGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-15-7-4-8-16-12-10(9-14)5-3-6-11(12)13/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 3-chloro-2-(3-ethoxypropoxy)benzaldehyde?
3-chloro-2-(3-ethoxypropoxy)benzaldehyde has a molecular weight of 242.70 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-ethoxypropoxy)benzaldehyde is sourced from PubChem (CID 112611490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).