7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

C28H24N2O5 — CID 92957246

IUPAC7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C28H24N2O5/c1-18-14-28(32)35-26-15-22(12-13-23(18)26)34-17-27(31)30-25(20-8-10-21(33-2)11-9-20)16-24(29-30)19-6-4-3-5-7-19/h3-15,25H,16-17H2,1-2H3/t25-/m0/s1
InChIKeyTVTVQTSJQKWFHQ-VWLOTQADSA-N
MW468.51 g/mol
LogP4.87
Rot. Bonds6

About 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 92957246) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID92957246
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C28H24N2O5/c1-18-14-28(32)35-26-15-22(12-13-23(18)26)34-17-27(31)30-25(20-8-10-21(33-2)11-9-20)16-24(29-30)19-6-4-3-5-7-19/h3-15,25H,16-17H2,1-2H3/t25-/m0/s1
InChIKeyTVTVQTSJQKWFHQ-VWLOTQADSA-N
XLogP4.87
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 24534240
1-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-methylpyridin-2-one
CID 56509235
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4246275
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 40940440
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488250
2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112774669

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 92957246) is 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is TVTVQTSJQKWFHQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-18-14-28(32)35-26-15-22(12-13-23(18)26)34-17-27(31)30-25(20-8-10-21(33-2)11-9-20)16-24(29-30)19-6-4-3-5-7-19/h3-15,25H,16-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 468.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 92957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).