3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde

C13H15ClO3 — CID 55066357

IUPAC3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc(OCC2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c14-12-7-11(8-15)1-2-13(12)17-9-10-3-5-16-6-4-10/h1-2,7-8,10H,3-6,9H2
InChIKeyCCSIKLUSTLQHAC-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.96
Rot. Bonds4

About 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde

3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde (PubChem CID 55066357) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
PubChem CID55066357
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc(OCC2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c14-12-7-11(8-15)1-2-13(12)17-9-10-3-5-16-6-4-10/h1-2,7-8,10H,3-6,9H2
InChIKeyCCSIKLUSTLQHAC-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.96
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

4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
CID 62385138
4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320565
4-(cyclopropylmethoxy)-3-fluorobenzaldehyde
CID 20794858
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025
3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde
CID 81151362
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
3-chloro-4-(oxan-4-yl)benzaldehyde
CID 83839551
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
5-[3-chloro-4-(cyclopropylmethoxy)phenyl]furan-2-carbaldehyde
CID 169335433
[3-chloro-4-(cyclobutylmethoxy)phenyl]methanol
CID 65459443

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde (CID 55066357) is 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde is O=Cc1ccc(OCC2CCOCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde?
The InChIKey is CCSIKLUSTLQHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c14-12-7-11(8-15)1-2-13(12)17-9-10-3-5-16-6-4-10/h1-2,7-8,10H,3-6,9H2.
What are the key properties of 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde?
3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde has a molecular weight of 254.71 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde is sourced from PubChem (CID 55066357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).