6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one

C20H16Cl2N2O3 — CID 40667731

IUPAC6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H16Cl2N2O3/c21-14-10-13-11-16(20(26)27-18(13)17(22)12-14)19(25)24-8-6-23(7-9-24)15-4-2-1-3-5-15/h1-5,10-12H,6-9H2
InChIKeyXJCDMQNIZRIEAB-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.06
Rot. Bonds2

About 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one

6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 40667731) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one
PubChem CID40667731
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H16Cl2N2O3/c21-14-10-13-11-16(20(26)27-18(13)17(22)12-14)19(25)24-8-6-23(7-9-24)15-4-2-1-3-5-15/h1-5,10-12H,6-9H2
InChIKeyXJCDMQNIZRIEAB-UHFFFAOYSA-N
XLogP4.06
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.06
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 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one (CID 40667731) is 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one is O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is XJCDMQNIZRIEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-14-10-13-11-16(20(26)27-18(13)17(22)12-14)19(25)24-8-6-23(7-9-24)15-4-2-1-3-5-15/h1-5,10-12H,6-9H2.
What are the key properties of 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one?
6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 403.27 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(4-phenylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 40667731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).