3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one

C16H14ClNO2 — CID 2886782

IUPAC3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2cccc(Cl)c2)CC(c2ccco2)C1
InChIInChI=1S/C16H14ClNO2/c17-12-3-1-4-13(9-12)18-14-7-11(8-15(19)10-14)16-5-2-6-20-16/h1-6,9-11,18H,7-8H2
InChIKeyPTYIYJLJTWHXJU-UHFFFAOYSA-N
MW287.75 g/mol
LogP4.38
Rot. Bonds3

About 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one

3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one (PubChem CID 2886782) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
PubChem CID2886782
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2cccc(Cl)c2)CC(c2ccco2)C1
InChIInChI=1S/C16H14ClNO2/c17-12-3-1-4-13(9-12)18-14-7-11(8-15(19)10-14)16-5-2-6-20-16/h1-6,9-11,18H,7-8H2
InChIKeyPTYIYJLJTWHXJU-UHFFFAOYSA-N
XLogP4.38
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one (CID 2886782) is 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one is O=C1C=C(Nc2cccc(Cl)c2)CC(c2ccco2)C1.
What is the InChIKey of 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
The InChIKey is PTYIYJLJTWHXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-12-3-1-4-13(9-12)18-14-7-11(8-15(19)10-14)16-5-2-6-20-16/h1-6,9-11,18H,7-8H2.
What are the key properties of 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one has a molecular weight of 287.75 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-5-(furan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 2886782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).