3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

C25H24N2O4 — CID 155808540

IUPAC3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
SMILESCc1cc(C)n(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)n1
InChIInChI=1S/C25H24N2O4/c1-15-12-16(2)27(26-15)23(28)14-30-22-11-10-20-17(3)21(13-19-8-6-5-7-9-19)25(29)31-24(20)18(22)4/h5-12H,13-14H2,1-4H3
InChIKeyIZUHQILPYRIQFZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.53
Rot. Bonds5

About 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one (PubChem CID 155808540) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
PubChem CID155808540
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
SMILESCc1cc(C)n(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)n1
InChIInChI=1S/C25H24N2O4/c1-15-12-16(2)27(26-15)23(28)14-30-22-11-10-20-17(3)21(13-19-8-6-5-7-9-19)25(29)31-24(20)18(22)4/h5-12H,13-14H2,1-4H3
InChIKeyIZUHQILPYRIQFZ-UHFFFAOYSA-N
XLogP4.53
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one (CID 155808540) is 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one is Cc1cc(C)n(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)n1.
What is the InChIKey of 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
The InChIKey is IZUHQILPYRIQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-12-16(2)27(26-15)23(28)14-30-22-11-10-20-17(3)21(13-19-8-6-5-7-9-19)25(29)31-24(20)18(22)4/h5-12H,13-14H2,1-4H3.
What are the key properties of 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one?
3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one has a molecular weight of 416.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 155808540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).