3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid

C169H186O32 — CID 101266088

IUPAC3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid
SMILESC=CCCOc1cc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)c5)cc(C(=O)O)c4)cc(OCc4cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)c4)c3)cc(OCc3cc(OCCC=C)cc(OCCC=C)c3)c2)cc(OCCC=C)c1
InChIInChI=1S/C169H186O32/c1-17-33-49-172-139-65-124(66-140(95-139)173-50-34-18-2)110-188-155-81-132(82-156(103-155)189-111-125-67-141(174-51-35-19-3)96-142(68-125)175-52-36-20-4)118-196-163-89-136(90-164(107-163)197-119-133-83-157(190-112-126-69-143(176-53-37-21-5)97-144(70-126)177-54-38-22-6)104-158(84-133)191-113-127-71-145(178-55-39-23-7)98-146(72-127)179-56-40-24-8)122-200-167-93-138(169(170)171)94-168(109-167)201-123-137-91-165(198-120-134-85-159(192-114-128-73-147(180-57-41-25-9)99-148(74-128)181-58-42-26-10)105-160(86-134)193-115-129-75-149(182-59-43-27-11)100-150(76-129)183-60-44-28-12)108-166(92-137)199-121-135-87-161(194-116-130-77-151(184-61-45-29-13)101-152(78-130)185-62-46-30-14)106-162(88-135)195-117-131-79-153(186-63-47-31-15)102-154(80-131)187-64-48-32-16/h17-32,65-109H,1-16,33-64,110-123H2,(H,170,171)
InChIKeyCHOXUNJUNPFFHU-UHFFFAOYSA-N
MW2729.31 g/mol
LogP38.77
Rot. Bonds107

About 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid

3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid (PubChem CID 101266088) has the molecular formula C169H186O32 and a molecular weight of 2729.31 g/mol. Its IUPAC name is 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid
PubChem CID101266088
Molecular FormulaC169H186O32
Molecular Weight2729.31 g/mol
Exact Mass2727.29
IUPAC Name3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid
SMILESC=CCCOc1cc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)c5)cc(C(=O)O)c4)cc(OCc4cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)c4)c3)cc(OCc3cc(OCCC=C)cc(OCCC=C)c3)c2)cc(OCCC=C)c1
InChIInChI=1S/C169H186O32/c1-17-33-49-172-139-65-124(66-140(95-139)173-50-34-18-2)110-188-155-81-132(82-156(103-155)189-111-125-67-141(174-51-35-19-3)96-142(68-125)175-52-36-20-4)118-196-163-89-136(90-164(107-163)197-119-133-83-157(190-112-126-69-143(176-53-37-21-5)97-144(70-126)177-54-38-22-6)104-158(84-133)191-113-127-71-145(178-55-39-23-7)98-146(72-127)179-56-40-24-8)122-200-167-93-138(169(170)171)94-168(109-167)201-123-137-91-165(198-120-134-85-159(192-114-128-73-147(180-57-41-25-9)99-148(74-128)181-58-42-26-10)105-160(86-134)193-115-129-75-149(182-59-43-27-11)100-150(76-129)183-60-44-28-12)108-166(92-137)199-121-135-87-161(194-116-130-77-151(184-61-45-29-13)101-152(78-130)185-62-46-30-14)106-162(88-135)195-117-131-79-153(186-63-47-31-15)102-154(80-131)187-64-48-32-16/h17-32,65-109H,1-16,33-64,110-123H2,(H,170,171)
InChIKeyCHOXUNJUNPFFHU-UHFFFAOYSA-N
XLogP38.77
TPSA314.20 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds107
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002729.31
LogP ≤ 538.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid with MolForge

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Related Compounds

3,5-bis(prop-2-enoxy)benzoic acid
CID 3313564
3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
CID 66818587
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone
CID 101363176
3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid
CID 102170269
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
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
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid?
The IUPAC name of 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid (CID 101266088) is 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid?
The canonical SMILES for 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid is C=CCCOc1cc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)c5)cc(C(=O)O)c4)cc(OCc4cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)c4)c3)cc(OCc3cc(OCCC=C)cc(OCCC=C)c3)c2)cc(OCCC=C)c1.
What is the InChIKey of 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid?
The InChIKey is CHOXUNJUNPFFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C169H186O32/c1-17-33-49-172-139-65-124(66-140(95-139)173-50-34-18-2)110-188-155-81-132(82-156(103-155)189-111-125-67-141(174-51-35-19-3)96-142(68-125)175-52-36-20-4)118-196-163-89-136(90-164(107-163)197-119-133-83-157(190-112-126-69-143(176-53-37-21-5)97-144(70-126)177-54-38-22-6)104-158(84-133)191-113-127-71-145(178-55-39-23-7)98-146(72-127)179-56-40-24-8)122-200-167-93-138(169(170)171)94-168(109-167)201-123-137-91-165(198-120-134-85-159(192-114-128-73-147(180-57-41-25-9)99-148(74-128)181-58-42-26-10)105-160(86-134)193-115-129-75-149(182-59-43-27-11)100-150(76-129)183-60-44-28-12)108-166(92-137)199-121-135-87-161(194-116-130-77-151(184-61-45-29-13)101-152(78-130)185-62-46-30-14)106-162(88-135)195-117-131-79-153(186-63-47-31-15)102-154(80-131)187-64-48-32-16/h17-32,65-109H,1-16,33-64,110-123H2,(H,170,171).
What are the key properties of 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid?
3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid has a molecular weight of 2729.31 g/mol, XLogP of 38.77, 107 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid is sourced from PubChem (CID 101266088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).