[4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate

C94H92F8N4O14 — CID 134235657

IUPAC[4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(CCC(=O)Oc3ccc(C(F)(F)Oc4ccc(OCCCCC)cc4/C=N/N=C/c4ccc5cc(/C=N/N=C/c6cc(OCCCCC)ccc6OC(F)(F)c6ccc(OC(=O)CCc7ccc8cc(OCCCCCCOC(=O)C=C)ccc8c7)c(F)c6F)ccc5c4)c(F)c3F)ccc2c1
InChIInChI=1S/C94H92F8N4O14/c1-5-9-15-45-111-77-35-39-81(119-93(99,100)79-37-41-83(91(97)89(79)95)117-87(109)43-25-63-21-27-71-55-75(33-31-69(71)51-63)113-47-17-11-13-19-49-115-85(107)7-3)73(57-77)61-105-103-59-65-23-29-68-54-66(24-30-67(68)53-65)60-104-106-62-74-58-78(112-46-16-10-6-2)36-40-82(74)120-94(101,102)80-38-42-84(92(98)90(80)96)118-88(110)44-26-64-22-28-72-56-76(34-32-70(72)52-64)114-48-18-12-14-20-50-116-86(108)8-4/h7-8,21-24,27-42,51-62H,3-6,9-20,25-26,43-50H2,1-2H3/b103-59+,104-60+,105-61+,106-62+
InChIKeyNLJPQVXWFIVDDS-GMTHVDGVSA-N
MW1653.77 g/mol
LogP22.42
Rot. Bonds48

About [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate

[4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate (PubChem CID 134235657) has the molecular formula C94H92F8N4O14 and a molecular weight of 1653.77 g/mol. Its IUPAC name is [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate.

Molecular Properties

Compound Name[4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate
PubChem CID134235657
Molecular FormulaC94H92F8N4O14
Molecular Weight1653.77 g/mol
Exact Mass1652.65
IUPAC Name[4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(CCC(=O)Oc3ccc(C(F)(F)Oc4ccc(OCCCCC)cc4/C=N/N=C/c4ccc5cc(/C=N/N=C/c6cc(OCCCCC)ccc6OC(F)(F)c6ccc(OC(=O)CCc7ccc8cc(OCCCCCCOC(=O)C=C)ccc8c7)c(F)c6F)ccc5c4)c(F)c3F)ccc2c1
InChIInChI=1S/C94H92F8N4O14/c1-5-9-15-45-111-77-35-39-81(119-93(99,100)79-37-41-83(91(97)89(79)95)117-87(109)43-25-63-21-27-71-55-75(33-31-69(71)51-63)113-47-17-11-13-19-49-115-85(107)7-3)73(57-77)61-105-103-59-65-23-29-68-54-66(24-30-67(68)53-65)60-104-106-62-74-58-78(112-46-16-10-6-2)36-40-82(74)120-94(101,102)80-38-42-84(92(98)90(80)96)118-88(110)44-26-64-22-28-72-56-76(34-32-70(72)52-64)114-48-18-12-14-20-50-116-86(108)8-4/h7-8,21-24,27-42,51-62H,3-6,9-20,25-26,43-50H2,1-2H3/b103-59+,104-60+,105-61+,106-62+
InChIKeyNLJPQVXWFIVDDS-GMTHVDGVSA-N
XLogP22.42
TPSA210.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.77
LogP ≤ 522.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate with MolForge

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Related Compounds

[4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 134453333
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
CID 59747450
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 137419496

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate?
The IUPAC name of [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate (CID 134235657) is [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate.
What is the SMILES notation for [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate?
The canonical SMILES for [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate is C=CC(=O)OCCCCCCOc1ccc2cc(CCC(=O)Oc3ccc(C(F)(F)Oc4ccc(OCCCCC)cc4/C=N/N=C/c4ccc5cc(/C=N/N=C/c6cc(OCCCCC)ccc6OC(F)(F)c6ccc(OC(=O)CCc7ccc8cc(OCCCCCCOC(=O)C=C)ccc8c7)c(F)c6F)ccc5c4)c(F)c3F)ccc2c1.
What is the InChIKey of [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate?
The InChIKey is NLJPQVXWFIVDDS-GMTHVDGVSA-N. The full InChI is InChI=1S/C94H92F8N4O14/c1-5-9-15-45-111-77-35-39-81(119-93(99,100)79-37-41-83(91(97)89(79)95)117-87(109)43-25-63-21-27-71-55-75(33-31-69(71)51-63)113-47-17-11-13-19-49-115-85(107)7-3)73(57-77)61-105-103-59-65-23-29-68-54-66(24-30-67(68)53-65)60-104-106-62-74-58-78(112-46-16-10-6-2)36-40-82(74)120-94(101,102)80-38-42-84(92(98)90(80)96)118-88(110)44-26-64-22-28-72-56-76(34-32-70(72)52-64)114-48-18-12-14-20-50-116-86(108)8-4/h7-8,21-24,27-42,51-62H,3-6,9-20,25-26,43-50H2,1-2H3/b103-59+,104-60+,105-61+,106-62+.
What are the key properties of [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate?
[4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate has a molecular weight of 1653.77 g/mol, XLogP of 22.42, 48 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(E)-[(E)-[6-[(E)-[(E)-[2-[[2,3-difluoro-4-[3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoyloxy]phenyl]-difluoromethoxy]-5-pentoxyphenyl]methylidenehydrazinylidene]methyl]naphthalen-2-yl]methylidenehydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 3-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]propanoate is sourced from PubChem (CID 134235657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).