3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one

C17H16ClNO2 — CID 2887097

IUPAC3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2)CC(c2ccco2)C1
InChIInChI=1S/C17H16ClNO2/c18-14-5-3-12(4-6-14)11-19-15-8-13(9-16(20)10-15)17-2-1-7-21-17/h1-7,10,13,19H,8-9,11H2
InChIKeySXOKJLICPNTWBI-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.05
Rot. Bonds4

About 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one

3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one (PubChem CID 2887097) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one
PubChem CID2887097
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2)CC(c2ccco2)C1
InChIInChI=1S/C17H16ClNO2/c18-14-5-3-12(4-6-14)11-19-15-8-13(9-16(20)10-15)17-2-1-7-21-17/h1-7,10,13,19H,8-9,11H2
InChIKeySXOKJLICPNTWBI-UHFFFAOYSA-N
XLogP4.05
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one (CID 2887097) is 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one is O=C1C=C(NCc2ccc(Cl)cc2)CC(c2ccco2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one?
The InChIKey is SXOKJLICPNTWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-14-5-3-12(4-6-14)11-19-15-8-13(9-16(20)10-15)17-2-1-7-21-17/h1-7,10,13,19H,8-9,11H2.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one?
3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one has a molecular weight of 301.77 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-5-(furan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 2887097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).