3-hydroxy-3-(4-phenylmethoxyphenyl)propanal

C16H16O3 — CID 114795255

IUPAC3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
SMILESO=CCC(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H16O3/c17-11-10-16(18)14-6-8-15(9-7-14)19-12-13-4-2-1-3-5-13/h1-9,11,16,18H,10,12H2
InChIKeyKESXXCJOWKDPRE-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.89
Rot. Bonds6

About 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal

3-hydroxy-3-(4-phenylmethoxyphenyl)propanal (PubChem CID 114795255) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal.

Molecular Properties

Compound Name3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
PubChem CID114795255
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
SMILESO=CCC(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H16O3/c17-11-10-16(18)14-6-8-15(9-7-14)19-12-13-4-2-1-3-5-13/h1-9,11,16,18H,10,12H2
InChIKeyKESXXCJOWKDPRE-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
4-hydroxy-2-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 46843455
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
2-methoxy-1-(4-phenylmethoxyphenyl)ethanol
CID 13050554
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
2-(cyclopropylmethylamino)-1-(4-phenylmethoxyphenyl)ethanol
CID 130406647
3-(3-methylphenyl)-3-(4-phenylmethoxyphenyl)propanal
CID 174459795
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
2-chloro-N-[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]acetamide
CID 124560470
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal?
The IUPAC name of 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal (CID 114795255) is 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal.
What is the SMILES notation for 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal?
The canonical SMILES for 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal is O=CCC(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal?
The InChIKey is KESXXCJOWKDPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-11-10-16(18)14-6-8-15(9-7-14)19-12-13-4-2-1-3-5-13/h1-9,11,16,18H,10,12H2.
What are the key properties of 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal?
3-hydroxy-3-(4-phenylmethoxyphenyl)propanal has a molecular weight of 256.30 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-phenylmethoxyphenyl)propanal is sourced from PubChem (CID 114795255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).