(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal

C16H21FO3 — CID 59568886

IUPAC(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal
SMILESCO[C@H](C[C@H](CCCC=O)C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FO3/c1-12(19)14(5-3-4-10-18)11-16(20-2)13-6-8-15(17)9-7-13/h6-10,14,16H,3-5,11H2,1-2H3/t14-,16+/m0/s1
InChIKeyKMDPQSGEWIYGET-GOEBONIOSA-N
MW280.34 g/mol
LogP3.48
Rot. Bonds9

About (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal

(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal (PubChem CID 59568886) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal.

Molecular Properties

Compound Name(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal
PubChem CID59568886
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal
SMILESCO[C@H](C[C@H](CCCC=O)C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FO3/c1-12(19)14(5-3-4-10-18)11-16(20-2)13-6-8-15(17)9-7-13/h6-10,14,16H,3-5,11H2,1-2H3/t14-,16+/m0/s1
InChIKeyKMDPQSGEWIYGET-GOEBONIOSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
CID 87136249
methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate
CID 139495493
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid
CID 139490254
(2S)-2-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
CID 87596608
methyl 2-(4-fluorophenyl)-5-oxopentanoate
CID 87327496
3-(4-fluorophenyl)-3-methoxypropanamide
CID 69418867
methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
CID 66754829
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxy-6-[methyl(thiophen-2-yl)amino]hexanamide
CID 87136092
N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline
CID 70288235
4-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]butanamide
CID 119343022
(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
CID 68841276
2-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-3-methoxypropanamide;hydrochloride
CID 120991420

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal?
The IUPAC name of (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal (CID 59568886) is (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal.
What is the SMILES notation for (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal?
The canonical SMILES for (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal is CO[C@H](C[C@H](CCCC=O)C(C)=O)c1ccc(F)cc1.
What is the InChIKey of (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal?
The InChIKey is KMDPQSGEWIYGET-GOEBONIOSA-N. The full InChI is InChI=1S/C16H21FO3/c1-12(19)14(5-3-4-10-18)11-16(20-2)13-6-8-15(17)9-7-13/h6-10,14,16H,3-5,11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal?
(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal has a molecular weight of 280.34 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal is sourced from PubChem (CID 59568886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).