5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one

C22H18N2O5 — CID 46933632

IUPAC5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)[nH]1
InChIInChI=1S/C22H18N2O5/c1-13-10-19(25)24(23-13)20(26)12-28-18-9-8-16-17(15-6-4-3-5-7-15)11-21(27)29-22(16)14(18)2/h3-11,23H,12H2,1-2H3
InChIKeyMFWUDHUPLAILMZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.29
Rot. Bonds4

About 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one

5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one (PubChem CID 46933632) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
PubChem CID46933632
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)[nH]1
InChIInChI=1S/C22H18N2O5/c1-13-10-19(25)24(23-13)20(26)12-28-18-9-8-16-17(15-6-4-3-5-7-15)11-21(27)29-22(16)14(18)2/h3-11,23H,12H2,1-2H3
InChIKeyMFWUDHUPLAILMZ-UHFFFAOYSA-N
XLogP3.29
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione
CID 46933635
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
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
3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
CID 3674779
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one
CID 171340374
(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
8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one
CID 46933175
(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
CID 2291880

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one (CID 46933632) is 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one is Cc1cc(=O)n(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)[nH]1.
What is the InChIKey of 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one?
The InChIKey is MFWUDHUPLAILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-13-10-19(25)24(23-13)20(26)12-28-18-9-8-16-17(15-6-4-3-5-7-15)11-21(27)29-22(16)14(18)2/h3-11,23H,12H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one?
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one has a molecular weight of 390.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one is sourced from PubChem (CID 46933632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).