4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde

C20H31NO3 — CID 23439090

IUPAC4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde
SMILESCC(C)c1cc(C=O)cc(C(C)C)c1OCC(C)N1CCOCC1
InChIInChI=1S/C20H31NO3/c1-14(2)18-10-17(12-22)11-19(15(3)4)20(18)24-13-16(5)21-6-8-23-9-7-21/h10-12,14-16H,6-9,13H2,1-5H3
InChIKeySNRVFHSWAJHNJR-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.85
Rot. Bonds7

About 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde

4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde (PubChem CID 23439090) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde
PubChem CID23439090
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde
SMILESCC(C)c1cc(C=O)cc(C(C)C)c1OCC(C)N1CCOCC1
InChIInChI=1S/C20H31NO3/c1-14(2)18-10-17(12-22)11-19(15(3)4)20(18)24-13-16(5)21-6-8-23-9-7-21/h10-12,14-16H,6-9,13H2,1-5H3
InChIKeySNRVFHSWAJHNJR-UHFFFAOYSA-N
XLogP3.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde?
The IUPAC name of 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde (CID 23439090) is 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde?
The canonical SMILES for 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde is CC(C)c1cc(C=O)cc(C(C)C)c1OCC(C)N1CCOCC1.
What is the InChIKey of 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde?
The InChIKey is SNRVFHSWAJHNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14(2)18-10-17(12-22)11-19(15(3)4)20(18)24-13-16(5)21-6-8-23-9-7-21/h10-12,14-16H,6-9,13H2,1-5H3.
What are the key properties of 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde?
4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde has a molecular weight of 333.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylpropoxy)-3,5-di(propan-2-yl)benzaldehyde is sourced from PubChem (CID 23439090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).