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

C121H102N2O16 — CID 101411520

IUPAC5-[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESO=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)c1
InChIInChI=1S/C121H102N2O16/c124-118(63-87-31-11-1-12-32-87)119-120(122-123(121(119)125)103-49-29-10-30-50-103)102-64-116(138-85-100-59-112(134-81-96-51-104(126-73-88-33-13-2-14-34-88)66-105(52-96)127-74-89-35-15-3-16-36-89)70-113(60-100)135-82-97-53-106(128-75-90-37-17-4-18-38-90)67-107(54-97)129-76-91-39-19-5-20-40-91)72-117(65-102)139-86-101-61-114(136-83-98-55-108(130-77-92-41-21-6-22-42-92)68-109(56-98)131-78-93-43-23-7-24-44-93)71-115(62-101)137-84-99-57-110(132-79-94-45-25-8-26-46-94)69-111(58-99)133-80-95-47-27-9-28-48-95/h1-62,64-72,119H,63,73-86H2
InChIKeyAYPNEUAYZDYIFV-UHFFFAOYSA-N
MW1840.14 g/mol
LogP25.97
Rot. Bonds47

About 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

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 (PubChem CID 101411520) has the molecular formula C121H102N2O16 and a molecular weight of 1840.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
PubChem CID101411520
Molecular FormulaC121H102N2O16
Molecular Weight1840.14 g/mol
Exact Mass1838.72
IUPAC Name5-[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESO=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)c1
InChIInChI=1S/C121H102N2O16/c124-118(63-87-31-11-1-12-32-87)119-120(122-123(121(119)125)103-49-29-10-30-50-103)102-64-116(138-85-100-59-112(134-81-96-51-104(126-73-88-33-13-2-14-34-88)66-105(52-96)127-74-89-35-15-3-16-36-89)70-113(60-100)135-82-97-53-106(128-75-90-37-17-4-18-38-90)67-107(54-97)129-76-91-39-19-5-20-40-91)72-117(65-102)139-86-101-61-114(136-83-98-55-108(130-77-92-41-21-6-22-42-92)68-109(56-98)131-78-93-43-23-7-24-44-93)71-115(62-101)137-84-99-57-110(132-79-94-45-25-8-26-46-94)69-111(58-99)133-80-95-47-27-9-28-48-95/h1-62,64-72,119H,63,73-86H2
InChIKeyAYPNEUAYZDYIFV-UHFFFAOYSA-N
XLogP25.97
TPSA178.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.14
LogP ≤ 525.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is AYPNEUAYZDYIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H102N2O16/c124-118(63-87-31-11-1-12-32-87)119-120(122-123(121(119)125)103-49-29-10-30-50-103)102-64-116(138-85-100-59-112(134-81-96-51-104(126-73-88-33-13-2-14-34-88)66-105(52-96)127-74-89-35-15-3-16-36-89)70-113(60-100)135-82-97-53-106(128-75-90-37-17-4-18-38-90)67-107(54-97)129-76-91-39-19-5-20-40-91)72-117(65-102)139-86-101-61-114(136-83-98-55-108(130-77-92-41-21-6-22-42-92)68-109(56-98)131-78-93-43-23-7-24-44-93)71-115(62-101)137-84-99-57-110(132-79-94-45-25-8-26-46-94)69-111(58-99)133-80-95-47-27-9-28-48-95/h1-62,64-72,119H,63,73-86H2.
What are the key properties of 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?
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 has a molecular weight of 1840.14 g/mol, XLogP of 25.97, 47 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101411520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).