2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde

C16H16O4 — CID 87407074

IUPAC2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde
SMILESCOc1cccc(C(C=O)Oc2ccc(CO)cc2)c1
InChIInChI=1S/C16H16O4/c1-19-15-4-2-3-13(9-15)16(11-18)20-14-7-5-12(10-17)6-8-14/h2-9,11,16-17H,10H2,1H3
InChIKeyOQFCUWFEFCCXGF-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde

2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde (PubChem CID 87407074) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde
PubChem CID87407074
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde
SMILESCOc1cccc(C(C=O)Oc2ccc(CO)cc2)c1
InChIInChI=1S/C16H16O4/c1-19-15-4-2-3-13(9-15)16(11-18)20-14-7-5-12(10-17)6-8-14/h2-9,11,16-17H,10H2,1H3
InChIKeyOQFCUWFEFCCXGF-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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

2-ethoxy-2-(3-methoxyphenyl)acetaldehyde
CID 129199810
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
(4-methoxyphenyl)methanol
CID 7738
2-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82095274
2-(3-methoxy-5-methylphenoxy)-2-phenylacetaldehyde
CID 91405361
2-methoxy-2-(3-phenylmethoxyphenyl)acetaldehyde
CID 87552555
[4-[3-[(2S)-2-(3-methoxyphenyl)propyl]cyclopentyl]phenyl]methanol
CID 153141221
2-bromo-2-(3-methoxyphenyl)ethanol
CID 22371552
2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
CID 60705654
(2R)-2-(4-methoxyphenoxy)propanal
CID 53381044
ethane;3-(3-methoxyphenyl)-3-phenylpropan-1-ol
CID 91197048

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde (CID 87407074) is 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde is COc1cccc(C(C=O)Oc2ccc(CO)cc2)c1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde?
The InChIKey is OQFCUWFEFCCXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-19-15-4-2-3-13(9-15)16(11-18)20-14-7-5-12(10-17)6-8-14/h2-9,11,16-17H,10H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde?
2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde has a molecular weight of 272.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]-2-(3-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 87407074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).