3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one

C14H16ClNO2 — CID 53323011

IUPAC3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one
SMILESCCCCNC1=C(c2cccc(Cl)c2)C(=O)OC1
InChIInChI=1S/C14H16ClNO2/c1-2-3-7-16-12-9-18-14(17)13(12)10-5-4-6-11(15)8-10/h4-6,8,16H,2-3,7,9H2,1H3
InChIKeyXNWRDVDZJXZOKV-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.00
Rot. Bonds5

About 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one

3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one (PubChem CID 53323011) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one
PubChem CID53323011
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one
SMILESCCCCNC1=C(c2cccc(Cl)c2)C(=O)OC1
InChIInChI=1S/C14H16ClNO2/c1-2-3-7-16-12-9-18-14(17)13(12)10-5-4-6-11(15)8-10/h4-6,8,16H,2-3,7,9H2,1H3
InChIKeyXNWRDVDZJXZOKV-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one?
The IUPAC name of 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one (CID 53323011) is 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one is CCCCNC1=C(c2cccc(Cl)c2)C(=O)OC1.
What is the InChIKey of 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one?
The InChIKey is XNWRDVDZJXZOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-2-3-7-16-12-9-18-14(17)13(12)10-5-4-6-11(15)8-10/h4-6,8,16H,2-3,7,9H2,1H3.
What are the key properties of 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one?
3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one has a molecular weight of 265.74 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one is sourced from PubChem (CID 53323011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).