4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde

C21H25NO3 — CID 86597392

IUPAC4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(C=NOCCCOc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)19-9-5-17(6-10-19)15-22-25-14-4-13-24-20-11-7-18(16-23)8-12-20/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyOXBVQCRRUNUKBM-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.62
Rot. Bonds8

About 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde

4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde (PubChem CID 86597392) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
PubChem CID86597392
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(C=NOCCCOc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)19-9-5-17(6-10-19)15-22-25-14-4-13-24-20-11-7-18(16-23)8-12-20/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyOXBVQCRRUNUKBM-UHFFFAOYSA-N
XLogP4.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde
CID 91546064
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
CID 86597402
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
CID 2219741
methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate
CID 86597415
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
4-icosoxybenzaldehyde
CID 23127488
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
[5-(4-formylphenoxy)-2-methylpentan-2-yl] carbamate
CID 175140614
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 72968076
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde?
The IUPAC name of 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde (CID 86597392) is 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde?
The canonical SMILES for 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde is CC(C)(C)c1ccc(C=NOCCCOc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde?
The InChIKey is OXBVQCRRUNUKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)19-9-5-17(6-10-19)15-22-25-14-4-13-24-20-11-7-18(16-23)8-12-20/h5-12,15-16H,4,13-14H2,1-3H3.
What are the key properties of 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde?
4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde has a molecular weight of 339.44 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde is sourced from PubChem (CID 86597392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).