3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde

C19H22O3 — CID 673672

IUPAC3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22O3/c1-19(2,3)16-6-8-17(9-7-16)22-13-15-11-14(12-20)5-10-18(15)21-4/h5-12H,13H2,1-4H3
InChIKeyALTPVANEVVCQNK-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.38
Rot. Bonds5

About 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde

3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde (PubChem CID 673672) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
PubChem CID673672
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22O3/c1-19(2,3)16-6-8-17(9-7-16)22-13-15-11-14(12-20)5-10-18(15)21-4/h5-12H,13H2,1-4H3
InChIKeyALTPVANEVVCQNK-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.38
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

(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877314
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 4195976
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
N-[[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]aniline
CID 169382404
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
4-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 4129498
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569088
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
2-methylpropyl 4-[(5-formyl-2-methoxyphenyl)methoxy]benzoate
CID 50742455
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde (CID 673672) is 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde?
The InChIKey is ALTPVANEVVCQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2,3)16-6-8-17(9-7-16)22-13-15-11-14(12-20)5-10-18(15)21-4/h5-12H,13H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde?
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde has a molecular weight of 298.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 673672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).