4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one

C26H25ClN2O4 — CID 22348186

IUPAC4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(N(Cc3ccc(-c4ccccc4Cl)o3)C3CCNCC3)c2c1
InChIInChI=1S/C26H25ClN2O4/c1-31-18-6-8-25-21(14-18)23(15-26(30)33-25)29(17-10-12-28-13-11-17)16-19-7-9-24(32-19)20-4-2-3-5-22(20)27/h2-9,14-15,17,28H,10-13,16H2,1H3
InChIKeyFRCWQCWYQFHEIU-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.47
Rot. Bonds6

About 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one

4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one (PubChem CID 22348186) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one
PubChem CID22348186
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(N(Cc3ccc(-c4ccccc4Cl)o3)C3CCNCC3)c2c1
InChIInChI=1S/C26H25ClN2O4/c1-31-18-6-8-25-21(14-18)23(15-26(30)33-25)29(17-10-12-28-13-11-17)16-19-7-9-24(32-19)20-4-2-3-5-22(20)27/h2-9,14-15,17,28H,10-13,16H2,1H3
InChIKeyFRCWQCWYQFHEIU-UHFFFAOYSA-N
XLogP5.47
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one?
The IUPAC name of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one (CID 22348186) is 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(N(Cc3ccc(-c4ccccc4Cl)o3)C3CCNCC3)c2c1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one?
The InChIKey is FRCWQCWYQFHEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-31-18-6-8-25-21(14-18)23(15-26(30)33-25)29(17-10-12-28-13-11-17)16-19-7-9-24(32-19)20-4-2-3-5-22(20)27/h2-9,14-15,17,28H,10-13,16H2,1H3.
What are the key properties of 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one?
4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one has a molecular weight of 464.95 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one is sourced from PubChem (CID 22348186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).