[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

C33H28N2O5 — CID 4626439

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H28N2O5/c1-22-12-14-25(15-13-22)32(37)27-10-6-7-11-28(27)33(38)40-21-31(36)35-30(24-16-18-26(39-2)19-17-24)20-29(34-35)23-8-4-3-5-9-23/h3-19,30H,20-21H2,1-2H3
InChIKeyXYOFBXCKCZSYSW-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.77
Rot. Bonds8

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 4626439) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID4626439
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H28N2O5/c1-22-12-14-25(15-13-22)32(37)27-10-6-7-11-28(27)33(38)40-21-31(36)35-30(24-16-18-26(39-2)19-17-24)20-29(34-35)23-8-4-3-5-9-23/h3-19,30H,20-21H2,1-2H3
InChIKeyXYOFBXCKCZSYSW-UHFFFAOYSA-N
XLogP5.77
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 4626439) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is XYOFBXCKCZSYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/c1-22-12-14-25(15-13-22)32(37)27-10-6-7-11-28(27)33(38)40-21-31(36)35-30(24-16-18-26(39-2)19-17-24)20-29(34-35)23-8-4-3-5-9-23/h3-19,30H,20-21H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 532.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 4626439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).