(4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal

C18H20O3 — CID 162393488

IUPAC(4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal
SMILESCOc1ccc(CO[C@@H](CCC=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3/c1-20-17-11-9-15(10-12-17)14-21-18(8-5-13-19)16-6-3-2-4-7-16/h2-4,6-7,9-13,18H,5,8,14H2,1H3/t18-/m0/s1
InChIKeyFGAKETFLNPHWBV-SFHVURJKSA-N
MW284.36 g/mol
LogP3.93
Rot. Bonds8

About (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal

(4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal (PubChem CID 162393488) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal.

Molecular Properties

Compound Name(4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal
PubChem CID162393488
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal
SMILESCOc1ccc(CO[C@@H](CCC=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3/c1-20-17-11-9-15(10-12-17)14-21-18(8-5-13-19)16-6-3-2-4-7-16/h2-4,6-7,9-13,18H,5,8,14H2,1H3/t18-/m0/s1
InChIKeyFGAKETFLNPHWBV-SFHVURJKSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal?
The IUPAC name of (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal (CID 162393488) is (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal.
What is the SMILES notation for (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal?
The canonical SMILES for (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal is COc1ccc(CO[C@@H](CCC=O)c2ccccc2)cc1.
What is the InChIKey of (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal?
The InChIKey is FGAKETFLNPHWBV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20O3/c1-20-17-11-9-15(10-12-17)14-21-18(8-5-13-19)16-6-3-2-4-7-16/h2-4,6-7,9-13,18H,5,8,14H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal?
(4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal has a molecular weight of 284.36 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal is sourced from PubChem (CID 162393488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).