5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one

C18H27ClO2 — CID 83938826

IUPAC5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(CC)CCC(C)=O
InChIInChI=1S/C18H27ClO2/c1-6-14(9-8-13(5)20)17-11-15(19)10-16(12(3)4)18(17)21-7-2/h10-12,14H,6-9H2,1-5H3
InChIKeyFVENFHGBELXBAF-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.72
Rot. Bonds8

About 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one

5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one (PubChem CID 83938826) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
PubChem CID83938826
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(CC)CCC(C)=O
InChIInChI=1S/C18H27ClO2/c1-6-14(9-8-13(5)20)17-11-15(19)10-16(12(3)4)18(17)21-7-2/h10-12,14H,6-9H2,1-5H3
InChIKeyFVENFHGBELXBAF-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-amine
CID 83938866
6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
CID 83941200
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
CID 83938825
5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
CID 83925579
2-(aminomethyl)-4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexan-1-ol
CID 83938830
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-methylpentan-2-one
CID 83938850
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
3-chloro-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-one
CID 82265933
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
CID 83958793
5-(4-ethoxy-2,3-dimethylphenyl)heptan-2-one
CID 83939803

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one?
The IUPAC name of 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one (CID 83938826) is 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one.
What is the SMILES notation for 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one?
The canonical SMILES for 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one is CCOc1c(C(C)C)cc(Cl)cc1C(CC)CCC(C)=O.
What is the InChIKey of 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one?
The InChIKey is FVENFHGBELXBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-6-14(9-8-13(5)20)17-11-15(19)10-16(12(3)4)18(17)21-7-2/h10-12,14H,6-9H2,1-5H3.
What are the key properties of 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one?
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one has a molecular weight of 310.87 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one is sourced from PubChem (CID 83938826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).