[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate

C32H28N2O6 — CID 3847862

IUPAC[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C2=NN(C(=O)c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C32H28N2O6/c1-37-24-14-8-21(9-15-24)29-20-28(33-34(29)31(35)22-10-16-25(38-2)17-11-22)27-6-4-5-7-30(27)40-32(36)23-12-18-26(39-3)19-13-23/h4-19,29H,20H2,1-3H3
InChIKeyTTXQPLRIIHWJHI-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.92
Rot. Bonds8

About [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate

[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate (PubChem CID 3847862) has the molecular formula C32H28N2O6 and a molecular weight of 536.58 g/mol. Its IUPAC name is [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
PubChem CID3847862
Molecular FormulaC32H28N2O6
Molecular Weight536.58 g/mol
Exact Mass536.19
IUPAC Name[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C2=NN(C(=O)c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C32H28N2O6/c1-37-24-14-8-21(9-15-24)29-20-28(33-34(29)31(35)22-10-16-25(38-2)17-11-22)27-6-4-5-7-30(27)40-32(36)23-12-18-26(39-3)19-13-23/h4-19,29H,20H2,1-3H3
InChIKeyTTXQPLRIIHWJHI-UHFFFAOYSA-N
XLogP5.92
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3253484
[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064883
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
(4-methoxyphenyl)-[(3S)-5-(2-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]methanone
CID 42589844
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
[2-[(3S)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064878
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate (CID 3847862) is [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2C2=NN(C(=O)c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate?
The InChIKey is TTXQPLRIIHWJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6/c1-37-24-14-8-21(9-15-24)29-20-28(33-34(29)31(35)22-10-16-25(38-2)17-11-22)27-6-4-5-7-30(27)40-32(36)23-12-18-26(39-3)19-13-23/h4-19,29H,20H2,1-3H3.
What are the key properties of [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate?
[2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate has a molecular weight of 536.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3847862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).