3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one

C23H24N2O4 — CID 1262187

IUPAC3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)oc12
InChIInChI=1S/C23H24N2O4/c1-15-7-8-16(2)19(13-15)24-9-11-25(12-10-24)22(26)18-14-17-5-4-6-20(28-3)21(17)29-23(18)27/h4-8,13-14H,9-12H2,1-3H3
InChIKeyRRIKHLGRDIPPBL-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.38
Rot. Bonds3

About 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one

3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 1262187) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID1262187
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)oc12
InChIInChI=1S/C23H24N2O4/c1-15-7-8-16(2)19(13-15)24-9-11-25(12-10-24)22(26)18-14-17-5-4-6-20(28-3)21(17)29-23(18)27/h4-8,13-14H,9-12H2,1-3H3
InChIKeyRRIKHLGRDIPPBL-UHFFFAOYSA-N
XLogP3.38
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one (CID 1262187) is 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)oc12.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is RRIKHLGRDIPPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-7-8-16(2)19(13-15)24-9-11-25(12-10-24)22(26)18-14-17-5-4-6-20(28-3)21(17)29-23(18)27/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 392.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 1262187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).