7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one

C18H27FO2 — CID 166117840

IUPAC7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
SMILESCCCOc1cc(C)cc(CCCCC(=O)C(C)C)c1F
InChIInChI=1S/C18H27FO2/c1-5-10-21-17-12-14(4)11-15(18(17)19)8-6-7-9-16(20)13(2)3/h11-13H,5-10H2,1-4H3
InChIKeyCUAPYXYXCNEQCO-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.86
Rot. Bonds9

About 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one

7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one (PubChem CID 166117840) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one.

Molecular Properties

Compound Name7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
PubChem CID166117840
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Name7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
SMILESCCCOc1cc(C)cc(CCCCC(=O)C(C)C)c1F
InChIInChI=1S/C18H27FO2/c1-5-10-21-17-12-14(4)11-15(18(17)19)8-6-7-9-16(20)13(2)3/h11-13H,5-10H2,1-4H3
InChIKeyCUAPYXYXCNEQCO-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one
CID 155189088
2-methyl-8-(3-methyl-5-propoxyphenyl)octan-3-one
CID 166461243
2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
CID 176931601
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one
CID 176932042
6-(2-fluoro-3-propoxyphenyl)hexan-2-one
CID 157048825
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
ethane;5-(2-fluoro-3-propoxyphenyl)pentan-2-one
CID 155707331
5-(3,5-dimethyl-2-propoxyphenyl)pentan-2-one
CID 83942149
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
CID 92931877
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
CID 167653385

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one?
The IUPAC name of 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one (CID 166117840) is 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one.
What is the SMILES notation for 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one?
The canonical SMILES for 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one is CCCOc1cc(C)cc(CCCCC(=O)C(C)C)c1F.
What is the InChIKey of 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one?
The InChIKey is CUAPYXYXCNEQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2/c1-5-10-21-17-12-14(4)11-15(18(17)19)8-6-7-9-16(20)13(2)3/h11-13H,5-10H2,1-4H3.
What are the key properties of 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one?
7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one has a molecular weight of 294.41 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one is sourced from PubChem (CID 166117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).