2,2-dichloro-1-(4-pentoxyphenyl)ethanone

C13H16Cl2O2 — CID 82627435

IUPAC2,2-dichloro-1-(4-pentoxyphenyl)ethanone
SMILESCCCCCOc1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C13H16Cl2O2/c1-2-3-4-9-17-11-7-5-10(6-8-11)12(16)13(14)15/h5-8,13H,2-4,9H2,1H3
InChIKeyCMJSKKGDURPGND-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.24
Rot. Bonds7

About 2,2-dichloro-1-(4-pentoxyphenyl)ethanone

2,2-dichloro-1-(4-pentoxyphenyl)ethanone (PubChem CID 82627435) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 2,2-dichloro-1-(4-pentoxyphenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(4-pentoxyphenyl)ethanone
PubChem CID82627435
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Name2,2-dichloro-1-(4-pentoxyphenyl)ethanone
SMILESCCCCCOc1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C13H16Cl2O2/c1-2-3-4-9-17-11-7-5-10(6-8-11)12(16)13(14)15/h5-8,13H,2-4,9H2,1H3
InChIKeyCMJSKKGDURPGND-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
ethane;4-octoxybenzoic acid
CID 144740890
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
1,4-dipentoxybenzene
CID 18314717
2-(4-butoxybenzoyl)propanedinitrile
CID 113225564
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(4-pentoxyphenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(4-pentoxyphenyl)ethanone (CID 82627435) is 2,2-dichloro-1-(4-pentoxyphenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(4-pentoxyphenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(4-pentoxyphenyl)ethanone is CCCCCOc1ccc(C(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-1-(4-pentoxyphenyl)ethanone?
The InChIKey is CMJSKKGDURPGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-2-3-4-9-17-11-7-5-10(6-8-11)12(16)13(14)15/h5-8,13H,2-4,9H2,1H3.
What are the key properties of 2,2-dichloro-1-(4-pentoxyphenyl)ethanone?
2,2-dichloro-1-(4-pentoxyphenyl)ethanone has a molecular weight of 275.18 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(4-pentoxyphenyl)ethanone is sourced from PubChem (CID 82627435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).