2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one

C16H12Cl2O2 — CID 23176604

IUPAC2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one
SMILESO=C1CC(c2cccc(Oc3ccccc3)c2)C1(Cl)Cl
InChIInChI=1S/C16H12Cl2O2/c17-16(18)14(10-15(16)19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2
InChIKeyNUIJOYZSQZZQIA-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.71
Rot. Bonds3

About 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one

2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one (PubChem CID 23176604) has the molecular formula C16H12Cl2O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one
PubChem CID23176604
Molecular FormulaC16H12Cl2O2
Molecular Weight307.18 g/mol
Exact Mass306.02
IUPAC Name2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one
SMILESO=C1CC(c2cccc(Oc3ccccc3)c2)C1(Cl)Cl
InChIInChI=1S/C16H12Cl2O2/c17-16(18)14(10-15(16)19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2
InChIKeyNUIJOYZSQZZQIA-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one?
The IUPAC name of 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one (CID 23176604) is 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one.
What is the SMILES notation for 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one?
The canonical SMILES for 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one is O=C1CC(c2cccc(Oc3ccccc3)c2)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one?
The InChIKey is NUIJOYZSQZZQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2/c17-16(18)14(10-15(16)19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2.
What are the key properties of 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one?
2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one has a molecular weight of 307.18 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-(3-phenoxyphenyl)cyclobutan-1-one is sourced from PubChem (CID 23176604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).