(2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal

C19H22O4 — CID 25171696

IUPAC(2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal
SMILESCOc1ccc(COCC[C@@H](C=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H22O4/c1-21-18-9-7-17(8-10-18)14-22-12-11-19(13-20)23-15-16-5-3-2-4-6-16/h2-10,13,19H,11-12,14-15H2,1H3/t19-/m0/s1
InChIKeyFBRUJRNYJFLSLD-IBGZPJMESA-N
MW314.38 g/mol
LogP3.39
Rot. Bonds10

About (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal

(2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal (PubChem CID 25171696) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal.

Molecular Properties

Compound Name(2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal
PubChem CID25171696
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal
SMILESCOc1ccc(COCC[C@@H](C=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H22O4/c1-21-18-9-7-17(8-10-18)14-22-12-11-19(13-20)23-15-16-5-3-2-4-6-16/h2-10,13,19H,11-12,14-15H2,1H3/t19-/m0/s1
InChIKeyFBRUJRNYJFLSLD-IBGZPJMESA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal?
The IUPAC name of (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal (CID 25171696) is (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal.
What is the SMILES notation for (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal?
The canonical SMILES for (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal is COc1ccc(COCC[C@@H](C=O)OCc2ccccc2)cc1.
What is the InChIKey of (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal?
The InChIKey is FBRUJRNYJFLSLD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22O4/c1-21-18-9-7-17(8-10-18)14-22-12-11-19(13-20)23-15-16-5-3-2-4-6-16/h2-10,13,19H,11-12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal?
(2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal has a molecular weight of 314.38 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal is sourced from PubChem (CID 25171696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).