5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one

C65H54N2O8 — CID 101411519

IUPAC5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESO=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C65H54N2O8/c68-62(35-47-19-7-1-8-20-47)63-64(66-67(65(63)69)55-29-17-6-18-30-55)54-36-60(74-45-52-31-56(70-41-48-21-9-2-10-22-48)38-57(32-52)71-42-49-23-11-3-12-24-49)40-61(37-54)75-46-53-33-58(72-43-50-25-13-4-14-26-50)39-59(34-53)73-44-51-27-15-5-16-28-51/h1-34,36-40,63H,35,41-46H2
InChIKeyWUNQCJGUEBSJGU-UHFFFAOYSA-N
MW991.15 g/mol
LogP13.34
Rot. Bonds23

About 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one

5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one (PubChem CID 101411519) has the molecular formula C65H54N2O8 and a molecular weight of 991.15 g/mol. Its IUPAC name is 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
PubChem CID101411519
Molecular FormulaC65H54N2O8
Molecular Weight991.15 g/mol
Exact Mass990.39
IUPAC Name5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESO=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C65H54N2O8/c68-62(35-47-19-7-1-8-20-47)63-64(66-67(65(63)69)55-29-17-6-18-30-55)54-36-60(74-45-52-31-56(70-41-48-21-9-2-10-22-48)38-57(32-52)71-42-49-23-11-3-12-24-49)40-61(37-54)75-46-53-33-58(72-43-50-25-13-4-14-26-50)39-59(34-53)73-44-51-27-15-5-16-28-51/h1-34,36-40,63H,35,41-46H2
InChIKeyWUNQCJGUEBSJGU-UHFFFAOYSA-N
XLogP13.34
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.15
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one with MolForge

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Related Compounds

4-[(3Z)-3-(3,4-dimethoxyphenyl)-3-(phenylhydrazinylidene)-1-(3,4,5-trimethoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 10372440
(4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 10771157
4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydrazinylidene-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11387273
4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11444216
(6S,10S)-6,10-bis(3,5-dimethoxyphenyl)-1-methyl-3-phenyl-2,3-diazaspiro[4.5]dec-1-ene-4,8-dione
CID 57379908
5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
CID 101411518
5-[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
CID 101411520
(4E)-2,5-diphenyl-4-[(3-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126091122

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
The IUPAC name of 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one (CID 101411519) is 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one is O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1.
What is the InChIKey of 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
The InChIKey is WUNQCJGUEBSJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H54N2O8/c68-62(35-47-19-7-1-8-20-47)63-64(66-67(65(63)69)55-29-17-6-18-30-55)54-36-60(74-45-52-31-56(70-41-48-21-9-2-10-22-48)38-57(32-52)71-42-49-23-11-3-12-24-49)40-61(37-54)75-46-53-33-58(72-43-50-25-13-4-14-26-50)39-59(34-53)73-44-51-27-15-5-16-28-51/h1-34,36-40,63H,35,41-46H2.
What are the key properties of 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one has a molecular weight of 991.15 g/mol, XLogP of 13.34, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one is sourced from PubChem (CID 101411519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).