6-chloro-1-(4-methoxyphenyl)hexan-3-one

C13H17ClO2 — CID 66046584

IUPAC6-chloro-1-(4-methoxyphenyl)hexan-3-one
SMILESCOc1ccc(CCC(=O)CCCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-16-13-8-5-11(6-9-13)4-7-12(15)3-2-10-14/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyVBDRDKHIPCNALC-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.22
Rot. Bonds7

About 6-chloro-1-(4-methoxyphenyl)hexan-3-one

6-chloro-1-(4-methoxyphenyl)hexan-3-one (PubChem CID 66046584) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 6-chloro-1-(4-methoxyphenyl)hexan-3-one.

Molecular Properties

Compound Name6-chloro-1-(4-methoxyphenyl)hexan-3-one
PubChem CID66046584
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name6-chloro-1-(4-methoxyphenyl)hexan-3-one
SMILESCOc1ccc(CCC(=O)CCCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-16-13-8-5-11(6-9-13)4-7-12(15)3-2-10-14/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyVBDRDKHIPCNALC-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
(Z)-1-(4-methoxyphenyl)non-7-en-3-one
CID 102031685
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 3613637
[4-(4-methoxyphenyl)-2-oxobutyl]phosphonic acid
CID 70420158
5-(4-methoxyphenyl)pentanoyl chloride
CID 21497235
6-[4-(2-fluorophenyl)phenyl]-1-(4-methoxyphenyl)hexan-3-one
CID 161222823
7-chloro-1-phenylheptan-3-one
CID 57471587
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
4-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 63307538
5-(4-methoxyphenyl)pentanamide
CID 134389506
4-diazo-1-(4-methoxyphenyl)pentan-3-one
CID 85408653

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methoxyphenyl)hexan-3-one?
The IUPAC name of 6-chloro-1-(4-methoxyphenyl)hexan-3-one (CID 66046584) is 6-chloro-1-(4-methoxyphenyl)hexan-3-one.
What is the SMILES notation for 6-chloro-1-(4-methoxyphenyl)hexan-3-one?
The canonical SMILES for 6-chloro-1-(4-methoxyphenyl)hexan-3-one is COc1ccc(CCC(=O)CCCCl)cc1.
What is the InChIKey of 6-chloro-1-(4-methoxyphenyl)hexan-3-one?
The InChIKey is VBDRDKHIPCNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-16-13-8-5-11(6-9-13)4-7-12(15)3-2-10-14/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 6-chloro-1-(4-methoxyphenyl)hexan-3-one?
6-chloro-1-(4-methoxyphenyl)hexan-3-one has a molecular weight of 240.73 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-methoxyphenyl)hexan-3-one is sourced from PubChem (CID 66046584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).