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

C22H18N2O4 — CID 155525232

IUPAC7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
SMILESCc1cc(C)n(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n1
InChIInChI=1S/C22H18N2O4/c1-14-10-15(2)24(23-14)21(25)13-27-17-8-9-18-19(16-6-4-3-5-7-16)12-22(26)28-20(18)11-17/h3-12H,13H2,1-2H3
InChIKeyUJALXLMTAUZLAF-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.99
Rot. Bonds4

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

7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one (PubChem CID 155525232) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
PubChem CID155525232
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
SMILESCc1cc(C)n(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n1
InChIInChI=1S/C22H18N2O4/c1-14-10-15(2)24(23-14)21(25)13-27-17-8-9-18-19(16-6-4-3-5-7-16)12-22(26)28-20(18)11-17/h3-12H,13H2,1-2H3
InChIKeyUJALXLMTAUZLAF-UHFFFAOYSA-N
XLogP3.99
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.99
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 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
The IUPAC name of 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one (CID 155525232) is 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
The canonical SMILES for 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one is Cc1cc(C)n(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n1.
What is the InChIKey of 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
The InChIKey is UJALXLMTAUZLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-14-10-15(2)24(23-14)21(25)13-27-17-8-9-18-19(16-6-4-3-5-7-16)12-22(26)28-20(18)11-17/h3-12H,13H2,1-2H3.
What are the key properties of 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one?
7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one has a molecular weight of 374.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 155525232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).