1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione

C21H16N2O6 — CID 46933635

IUPAC1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione
SMILESCc1c(OCC(=O)N2NC(=O)CC2=O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C21H16N2O6/c1-12-16(28-11-19(26)23-18(25)10-17(24)22-23)8-7-14-15(9-20(27)29-21(12)14)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyYREVFKSPRJISHX-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione

1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione (PubChem CID 46933635) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione
PubChem CID46933635
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione
SMILESCc1c(OCC(=O)N2NC(=O)CC2=O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C21H16N2O6/c1-12-16(28-11-19(26)23-18(25)10-17(24)22-23)8-7-14-15(9-20(27)29-21(12)14)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyYREVFKSPRJISHX-UHFFFAOYSA-N
XLogP1.94
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one
CID 171340374
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40825213
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
CID 3674779
(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
CID 39377744
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
CID 4071237
7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one
CID 46933329
4-[2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroquinoxalin-2-one
CID 8563603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione?
The IUPAC name of 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione (CID 46933635) is 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione?
The canonical SMILES for 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione is Cc1c(OCC(=O)N2NC(=O)CC2=O)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione?
The InChIKey is YREVFKSPRJISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-12-16(28-11-19(26)23-18(25)10-17(24)22-23)8-7-14-15(9-20(27)29-21(12)14)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,24).
What are the key properties of 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione?
1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione has a molecular weight of 392.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 46933635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).