6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one

C23H22Cl2N2O2 — CID 87954144

IUPAC6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one
SMILESO=c1cc(N(CC=Cc2ccccc2Cl)N2CCCCC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H22Cl2N2O2/c24-18-10-11-22-19(15-18)21(16-23(28)29-22)27(26-12-4-1-5-13-26)14-6-8-17-7-2-3-9-20(17)25/h2-3,6-11,15-16H,1,4-5,12-14H2
InChIKeyKTOBRASPVCZNEK-UHFFFAOYSA-N
MW429.35 g/mol
LogP6.02
Rot. Bonds5

About 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one

6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one (PubChem CID 87954144) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one
PubChem CID87954144
Molecular FormulaC23H22Cl2N2O2
Molecular Weight429.35 g/mol
Exact Mass428.11
IUPAC Name6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one
SMILESO=c1cc(N(CC=Cc2ccccc2Cl)N2CCCCC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H22Cl2N2O2/c24-18-10-11-22-19(15-18)21(16-23(28)29-22)27(26-12-4-1-5-13-26)14-6-8-17-7-2-3-9-20(17)25/h2-3,6-11,15-16H,1,4-5,12-14H2
InChIKeyKTOBRASPVCZNEK-UHFFFAOYSA-N
XLogP6.02
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 56.02
H-Bond Donors ≤ 50
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-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one?
The IUPAC name of 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one (CID 87954144) is 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one is O=c1cc(N(CC=Cc2ccccc2Cl)N2CCCCC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one?
The InChIKey is KTOBRASPVCZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c24-18-10-11-22-19(15-18)21(16-23(28)29-22)27(26-12-4-1-5-13-26)14-6-8-17-7-2-3-9-20(17)25/h2-3,6-11,15-16H,1,4-5,12-14H2.
What are the key properties of 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one?
6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one has a molecular weight of 429.35 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-(2-chlorophenyl)prop-2-enyl-piperidin-1-ylamino]chromen-2-one is sourced from PubChem (CID 87954144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).