6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one

C23H23ClN2O2 — CID 11545677

IUPAC6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H23ClN2O2/c24-18-8-9-22-20(15-18)21(16-23(27)28-22)25-19-10-13-26(14-11-19)12-4-7-17-5-2-1-3-6-17/h1-9,15-16,19,25H,10-14H2/b7-4+
InChIKeyHMDKIXQRZGNMNZ-QPJJXVBHSA-N
MW394.90 g/mol
LogP5.04
Rot. Bonds5

About 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one

6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 11545677) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID11545677
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H23ClN2O2/c24-18-8-9-22-20(15-18)21(16-23(27)28-22)25-19-10-13-26(14-11-19)12-4-7-17-5-2-1-3-6-17/h1-9,15-16,19,25H,10-14H2/b7-4+
InChIKeyHMDKIXQRZGNMNZ-QPJJXVBHSA-N
XLogP5.04
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one (CID 11545677) is 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one is O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is HMDKIXQRZGNMNZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c24-18-8-9-22-20(15-18)21(16-23(27)28-22)25-19-10-13-26(14-11-19)12-4-7-17-5-2-1-3-6-17/h1-9,15-16,19,25H,10-14H2/b7-4+.
What are the key properties of 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 394.90 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 11545677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).