1-(2-chloro-5-ethoxyphenyl)hexan-2-one

C14H19ClO2 — CID 123981340

IUPAC1-(2-chloro-5-ethoxyphenyl)hexan-2-one
SMILESCCCCC(=O)Cc1cc(OCC)ccc1Cl
InChIInChI=1S/C14H19ClO2/c1-3-5-6-12(16)9-11-10-13(17-4-2)7-8-14(11)15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyRBHFOMHLXQXQBB-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.04
Rot. Bonds7

About 1-(2-chloro-5-ethoxyphenyl)hexan-2-one

1-(2-chloro-5-ethoxyphenyl)hexan-2-one (PubChem CID 123981340) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(2-chloro-5-ethoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-ethoxyphenyl)hexan-2-one
PubChem CID123981340
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name1-(2-chloro-5-ethoxyphenyl)hexan-2-one
SMILESCCCCC(=O)Cc1cc(OCC)ccc1Cl
InChIInChI=1S/C14H19ClO2/c1-3-5-6-12(16)9-11-10-13(17-4-2)7-8-14(11)15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyRBHFOMHLXQXQBB-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 116553318
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethoxyphenyl)hexan-2-one?
The IUPAC name of 1-(2-chloro-5-ethoxyphenyl)hexan-2-one (CID 123981340) is 1-(2-chloro-5-ethoxyphenyl)hexan-2-one.
What is the SMILES notation for 1-(2-chloro-5-ethoxyphenyl)hexan-2-one?
The canonical SMILES for 1-(2-chloro-5-ethoxyphenyl)hexan-2-one is CCCCC(=O)Cc1cc(OCC)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-ethoxyphenyl)hexan-2-one?
The InChIKey is RBHFOMHLXQXQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-3-5-6-12(16)9-11-10-13(17-4-2)7-8-14(11)15/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 1-(2-chloro-5-ethoxyphenyl)hexan-2-one?
1-(2-chloro-5-ethoxyphenyl)hexan-2-one has a molecular weight of 254.76 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethoxyphenyl)hexan-2-one is sourced from PubChem (CID 123981340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).