4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde

C16H16O4 — CID 60884383

IUPAC4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCC(O)c1ccccc1
InChIInChI=1S/C16H16O4/c1-19-16-9-12(10-17)7-8-15(16)20-11-14(18)13-5-3-2-4-6-13/h2-10,14,18H,11H2,1H3
InChIKeyQKLFCLHGIVGAIM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.62
Rot. Bonds6

About 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde

4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde (PubChem CID 60884383) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
PubChem CID60884383
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCC(O)c1ccccc1
InChIInChI=1S/C16H16O4/c1-19-16-9-12(10-17)7-8-15(16)20-11-14(18)13-5-3-2-4-6-13/h2-10,14,18H,11H2,1H3
InChIKeyQKLFCLHGIVGAIM-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol
CID 157082328
4-(3-carbazol-9-yl-2-hydroxypropoxy)-3-methoxybenzaldehyde
CID 2947004
3-(2,3-dihydroxypropoxy)-4-methoxybenzaldehyde
CID 82849933
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
5-chloro-2-(2-hydroxy-2-phenylethoxy)benzaldehyde
CID 60884802

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde (CID 60884383) is 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCC(O)c1ccccc1.
What is the InChIKey of 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde?
The InChIKey is QKLFCLHGIVGAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-19-16-9-12(10-17)7-8-15(16)20-11-14(18)13-5-3-2-4-6-13/h2-10,14,18H,11H2,1H3.
What are the key properties of 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde?
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde has a molecular weight of 272.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 60884383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).