1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one

C17H25ClO2 — CID 83933394

IUPAC1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
SMILESCCCOc1ccc(Cl)cc1CC(C)CC(=O)CCC
InChIInChI=1S/C17H25ClO2/c1-4-6-16(19)11-13(3)10-14-12-15(18)7-8-17(14)20-9-5-2/h7-8,12-13H,4-6,9-11H2,1-3H3
InChIKeyUKDZIMAWMYJSCU-UHFFFAOYSA-N
MW296.84 g/mol
LogP5.07
Rot. Bonds9

About 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one

1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one (PubChem CID 83933394) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
PubChem CID83933394
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
SMILESCCCOc1ccc(Cl)cc1CC(C)CC(=O)CCC
InChIInChI=1S/C17H25ClO2/c1-4-6-16(19)11-13(3)10-14-12-15(18)7-8-17(14)20-9-5-2/h7-8,12-13H,4-6,9-11H2,1-3H3
InChIKeyUKDZIMAWMYJSCU-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
CID 83935602
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
CID 83940970
1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
CID 83942574
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
CID 83921192
1-(3,5-dichloro-2-methoxyphenyl)-2-methylheptan-4-one
CID 83941095
4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene
CID 83933419
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
3-(5-chloro-2-propoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 83953981
2-(aminomethyl)-3-(5-chloro-2-propoxyphenyl)propan-1-ol
CID 83933372
N-[(5-chloro-2-propoxyphenyl)methyl]-2-ethoxypropanamide
CID 119071472
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
CID 102536603

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one (CID 83933394) is 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one is CCCOc1ccc(Cl)cc1CC(C)CC(=O)CCC.
What is the InChIKey of 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one?
The InChIKey is UKDZIMAWMYJSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-4-6-16(19)11-13(3)10-14-12-15(18)7-8-17(14)20-9-5-2/h7-8,12-13H,4-6,9-11H2,1-3H3.
What are the key properties of 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one?
1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one has a molecular weight of 296.84 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83933394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).