1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one

C20H23ClO2 — CID 90996383

IUPAC1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(OCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H23ClO2/c1-2-3-4-8-20(22)17-9-11-19(12-10-17)23-14-13-16-6-5-7-18(21)15-16/h5-7,9-12,15H,2-4,8,13-14H2,1H3
InChIKeyRLOHYCVUECUPNC-UHFFFAOYSA-N
MW330.86 g/mol
LogP5.72
Rot. Bonds9

About 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one

1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one (PubChem CID 90996383) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one
PubChem CID90996383
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(OCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H23ClO2/c1-2-3-4-8-20(22)17-9-11-19(12-10-17)23-14-13-16-6-5-7-18(21)15-16/h5-7,9-12,15H,2-4,8,13-14H2,1H3
InChIKeyRLOHYCVUECUPNC-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
4-butoxy-N-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]benzamide
CID 7478451
N'-(4-butoxybenzoyl)-3-chlorobenzohydrazide
CID 9475751
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
1-(3-propylphenyl)heptan-1-one
CID 115812204

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one?
The IUPAC name of 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one (CID 90996383) is 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one.
What is the SMILES notation for 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one?
The canonical SMILES for 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one is CCCCCC(=O)c1ccc(OCCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one?
The InChIKey is RLOHYCVUECUPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-2-3-4-8-20(22)17-9-11-19(12-10-17)23-14-13-16-6-5-7-18(21)15-16/h5-7,9-12,15H,2-4,8,13-14H2,1H3.
What are the key properties of 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one?
1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one has a molecular weight of 330.86 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one is sourced from PubChem (CID 90996383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).