1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione

C144H110O16 — CID 102382632

IUPAC1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(OCc2cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)c2)cc1
InChIInChI=1S/C144H110O16/c145-143(119-49-53-129(54-50-119)147-91-105-65-139(157-93-107-69-131(149-83-97-33-41-111-17-1-9-25-121(111)57-97)77-132(70-107)150-84-98-34-42-112-18-2-10-26-122(112)58-98)81-140(66-105)158-94-108-71-133(151-85-99-35-43-113-19-3-11-27-123(113)59-99)78-134(72-108)152-86-100-36-44-114-20-4-12-28-124(114)60-100)144(146)120-51-55-130(56-52-120)148-92-106-67-141(159-95-109-73-135(153-87-101-37-45-115-21-5-13-29-125(115)61-101)79-136(74-109)154-88-102-38-46-116-22-6-14-30-126(116)62-102)82-142(68-106)160-96-110-75-137(155-89-103-39-47-117-23-7-15-31-127(117)63-103)80-138(76-110)156-90-104-40-48-118-24-8-16-32-128(118)64-104/h1-82H,83-96H2
InChIKeyVXQGBZAWTRNCQQ-UHFFFAOYSA-N
MW2096.45 g/mol
LogP34.08
Rot. Bonds45

About 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione

1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione (PubChem CID 102382632) has the molecular formula C144H110O16 and a molecular weight of 2096.45 g/mol. Its IUPAC name is 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione
PubChem CID102382632
Molecular FormulaC144H110O16
Molecular Weight2096.45 g/mol
Exact Mass2094.78
IUPAC Name1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(OCc2cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)c2)cc1
InChIInChI=1S/C144H110O16/c145-143(119-49-53-129(54-50-119)147-91-105-65-139(157-93-107-69-131(149-83-97-33-41-111-17-1-9-25-121(111)57-97)77-132(70-107)150-84-98-34-42-112-18-2-10-26-122(112)58-98)81-140(66-105)158-94-108-71-133(151-85-99-35-43-113-19-3-11-27-123(113)59-99)78-134(72-108)152-86-100-36-44-114-20-4-12-28-124(114)60-100)144(146)120-51-55-130(56-52-120)148-92-106-67-141(159-95-109-73-135(153-87-101-37-45-115-21-5-13-29-125(115)61-101)79-136(74-109)154-88-102-38-46-116-22-6-14-30-126(116)62-102)82-142(68-106)160-96-110-75-137(155-89-103-39-47-117-23-7-15-31-127(117)63-103)80-138(76-110)156-90-104-40-48-118-24-8-16-32-128(118)64-104/h1-82H,83-96H2
InChIKeyVXQGBZAWTRNCQQ-UHFFFAOYSA-N
XLogP34.08
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002096.45
LogP ≤ 534.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 18956599
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
methyl acetate;[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 172781894
[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
CID 101399905
N-hydroxy-N-[[4-(naphthalen-2-ylmethoxy)phenyl]methyl]acetamide
CID 15670559
[3-(naphthalen-2-ylmethoxy)phenyl]methanol
CID 15778115
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
2-[2-(naphthalen-2-ylmethoxy)phenyl]-2-oxoacetic acid
CID 19004454
4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 102588787
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate
CID 126190799

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione (CID 102382632) is 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione is O=C(C(=O)c1ccc(OCc2cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)cc(OCc3cc(OCc4ccc5ccccc5c4)cc(OCc4ccc5ccccc5c4)c3)c2)cc1.
What is the InChIKey of 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione?
The InChIKey is VXQGBZAWTRNCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H110O16/c145-143(119-49-53-129(54-50-119)147-91-105-65-139(157-93-107-69-131(149-83-97-33-41-111-17-1-9-25-121(111)57-97)77-132(70-107)150-84-98-34-42-112-18-2-10-26-122(112)58-98)81-140(66-105)158-94-108-71-133(151-85-99-35-43-113-19-3-11-27-123(113)59-99)78-134(72-108)152-86-100-36-44-114-20-4-12-28-124(114)60-100)144(146)120-51-55-130(56-52-120)148-92-106-67-141(159-95-109-73-135(153-87-101-37-45-115-21-5-13-29-125(115)61-101)79-136(74-109)154-88-102-38-46-116-22-6-14-30-126(116)62-102)82-142(68-106)160-96-110-75-137(155-89-103-39-47-117-23-7-15-31-127(117)63-103)80-138(76-110)156-90-104-40-48-118-24-8-16-32-128(118)64-104/h1-82H,83-96H2.
What are the key properties of 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione?
1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione has a molecular weight of 2096.45 g/mol, XLogP of 34.08, 45 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione is sourced from PubChem (CID 102382632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).