3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one

C23H24N2O4 — CID 139439108

IUPAC3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one
SMILESC=C[C@@H]1CN(c2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)CCN1
InChIInChI=1S/C23H24N2O4/c1-4-17-14-25(10-9-24-17)18-7-5-16-11-19(23(26)29-21(16)13-18)15-6-8-20(27-2)22(12-15)28-3/h4-8,11-13,17,24H,1,9-10,14H2,2-3H3/t17-/m1/s1
InChIKeyRIQTVACLMURBRY-QGZVFWFLSA-N
MW392.46 g/mol
LogP3.44
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one

3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one (PubChem CID 139439108) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one
PubChem CID139439108
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one
SMILESC=C[C@@H]1CN(c2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)CCN1
InChIInChI=1S/C23H24N2O4/c1-4-17-14-25(10-9-24-17)18-7-5-16-11-19(23(26)29-21(16)13-18)15-6-8-20(27-2)22(12-15)28-3/h4-8,11-13,17,24H,1,9-10,14H2,2-3H3/t17-/m1/s1
InChIKeyRIQTVACLMURBRY-QGZVFWFLSA-N
XLogP3.44
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one (CID 139439108) is 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one is C=C[C@@H]1CN(c2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)CCN1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one?
The InChIKey is RIQTVACLMURBRY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-17-14-25(10-9-24-17)18-7-5-16-11-19(23(26)29-21(16)13-18)15-6-8-20(27-2)22(12-15)28-3/h4-8,11-13,17,24H,1,9-10,14H2,2-3H3/t17-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one?
3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one has a molecular weight of 392.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-[(3R)-3-ethenylpiperazin-1-yl]chromen-2-one is sourced from PubChem (CID 139439108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).