2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one

C21H22ClNO2 — CID 71424272

IUPAC2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one
SMILESCCCCCCNc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C21H22ClNO2/c1-2-3-4-5-12-23-17-10-11-20-18(13-17)19(24)14-21(25-20)15-6-8-16(22)9-7-15/h6-11,13-14,23H,2-5,12H2,1H3
InChIKeyPEUKDCDJCGVNLO-UHFFFAOYSA-N
MW355.87 g/mol
LogP6.11
Rot. Bonds7

About 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one

2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one (PubChem CID 71424272) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one
PubChem CID71424272
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one
SMILESCCCCCCNc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C21H22ClNO2/c1-2-3-4-5-12-23-17-10-11-20-18(13-17)19(24)14-21(25-20)15-6-8-16(22)9-7-15/h6-11,13-14,23H,2-5,12H2,1H3
InChIKeyPEUKDCDJCGVNLO-UHFFFAOYSA-N
XLogP6.11
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 56.11
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 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one (CID 71424272) is 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one is CCCCCCNc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one?
The InChIKey is PEUKDCDJCGVNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-2-3-4-5-12-23-17-10-11-20-18(13-17)19(24)14-21(25-20)15-6-8-16(22)9-7-15/h6-11,13-14,23H,2-5,12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one?
2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one has a molecular weight of 355.87 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(hexylamino)chromen-4-one is sourced from PubChem (CID 71424272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).