3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal

C19H20O3 — CID 57213666

IUPAC3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal
SMILESCCC(=O)C(CC=O)(c1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C19H20O3/c1-3-18(21)19(12-13-20,15-8-5-4-6-9-15)16-10-7-11-17(14-16)22-2/h4-11,13-14H,3,12H2,1-2H3
InChIKeyOICGARCZFZXOLV-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.55
Rot. Bonds7

About 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal

3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal (PubChem CID 57213666) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal
PubChem CID57213666
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal
SMILESCCC(=O)C(CC=O)(c1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C19H20O3/c1-3-18(21)19(12-13-20,15-8-5-4-6-9-15)16-10-7-11-17(14-16)22-2/h4-11,13-14H,3,12H2,1-2H3
InChIKeyOICGARCZFZXOLV-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(3-methoxyphenyl)propanedioic acid
CID 165450739
2-ethyl-2-(3-methoxyphenyl)butanal
CID 154306281
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
CID 170564927
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
CID 114994834
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal?
The IUPAC name of 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal (CID 57213666) is 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal?
The canonical SMILES for 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal is CCC(=O)C(CC=O)(c1ccccc1)c1cccc(OC)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal?
The InChIKey is OICGARCZFZXOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-3-18(21)19(12-13-20,15-8-5-4-6-9-15)16-10-7-11-17(14-16)22-2/h4-11,13-14H,3,12H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal?
3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal has a molecular weight of 296.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal is sourced from PubChem (CID 57213666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).