bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate

C164H196O40 — CID 159539141

IUPACbis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C(OC(=O)c1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(OCCCCCC)cc1)C(OC(=O)c1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(OCCCCCC)cc1)C(=O)OCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OCCCCOC(=O)C=C)cc3)ccc2c1C(=O)OC(C(=O)OCCCC)C(OC(=O)c1c(OCCCCCCOC(=O)C=C)ccc2cc(C(=O)Oc3ccc(OCCCCOC(=O)C=C)cc3)ccc12)C(=O)OCCCC
InChIInChI=1S/C84H106O16.C80H90O24/c1-7-13-17-25-53-91-69-43-33-63(34-44-69)67-41-51-73(65-37-47-71(48-38-65)93-55-27-19-15-9-3)75(61-67)81(87)99-79(83(89)97-59-31-23-21-29-57-95-77(85)11-5)80(84(90)98-60-32-24-22-30-58-96-78(86)12-6)100-82(88)76-62-68(64-35-45-70(46-36-64)92-54-26-18-14-8-2)42-52-74(76)66-39-49-72(50-40-66)94-56-28-20-16-10-4;1-7-13-43-99-79(89)73(103-77(87)71-63-39-27-57(53-55(63)29-41-65(71)93-47-19-15-17-21-49-95-67(81)9-3)75(85)101-61-35-31-59(32-36-61)91-45-23-25-51-97-69(83)11-5)74(80(90)100-44-14-8-2)104-78(88)72-64-40-28-58(54-56(64)30-42-66(72)94-48-20-16-18-22-50-96-68(82)10-4)76(86)102-62-37-33-60(34-38-62)92-46-24-26-52-98-70(84)12-6/h11-12,33-52,61-62,79-80H,5-10,13-32,53-60H2,1-4H3;9-12,27-42,53-54,73-74H,3-8,13-26,43-52H2,1-2H3
InChIKeyMDYYAGOYULWFQJ-UHFFFAOYSA-N
MW2807.33 g/mol
LogP33.59
Rot. Bonds100

About bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate

bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate (PubChem CID 159539141) has the molecular formula C164H196O40 and a molecular weight of 2807.33 g/mol. Its IUPAC name is bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate.

Molecular Properties

Compound Namebis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate
PubChem CID159539141
Molecular FormulaC164H196O40
Molecular Weight2807.33 g/mol
Exact Mass2805.33
IUPAC Namebis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C(OC(=O)c1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(OCCCCCC)cc1)C(OC(=O)c1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(OCCCCCC)cc1)C(=O)OCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OCCCCOC(=O)C=C)cc3)ccc2c1C(=O)OC(C(=O)OCCCC)C(OC(=O)c1c(OCCCCCCOC(=O)C=C)ccc2cc(C(=O)Oc3ccc(OCCCCOC(=O)C=C)cc3)ccc12)C(=O)OCCCC
InChIInChI=1S/C84H106O16.C80H90O24/c1-7-13-17-25-53-91-69-43-33-63(34-44-69)67-41-51-73(65-37-47-71(48-38-65)93-55-27-19-15-9-3)75(61-67)81(87)99-79(83(89)97-59-31-23-21-29-57-95-77(85)11-5)80(84(90)98-60-32-24-22-30-58-96-78(86)12-6)100-82(88)76-62-68(64-35-45-70(46-36-64)92-54-26-18-14-8-2)42-52-74(76)66-39-49-72(50-40-66)94-56-28-20-16-10-4;1-7-13-43-99-79(89)73(103-77(87)71-63-39-27-57(53-55(63)29-41-65(71)93-47-19-15-17-21-49-95-67(81)9-3)75(85)101-61-35-31-59(32-36-61)91-45-23-25-51-97-69(83)11-5)74(80(90)100-44-14-8-2)104-78(88)72-64-40-28-58(54-56(64)30-42-66(72)94-48-20-16-18-22-50-96-68(82)10-4)76(86)102-62-37-33-60(34-38-62)92-46-24-26-52-98-70(84)12-6/h11-12,33-52,61-62,79-80H,5-10,13-32,53-60H2,1-4H3;9-12,27-42,53-54,73-74H,3-8,13-26,43-52H2,1-2H3
InChIKeyMDYYAGOYULWFQJ-UHFFFAOYSA-N
XLogP33.59
TPSA494.64 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds100
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002807.33
LogP ≤ 533.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate with MolForge

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Related Compounds

[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
[4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90704922
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971

Frequently Asked Questions

What is the IUPAC name of bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate?
The IUPAC name of bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate (CID 159539141) is bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate.
What is the SMILES notation for bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate?
The canonical SMILES for bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate is C=CC(=O)OCCCCCCOC(=O)C(OC(=O)c1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(OCCCCCC)cc1)C(OC(=O)c1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(OCCCCCC)cc1)C(=O)OCCCCCCOC(=O)C=C.C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OCCCCOC(=O)C=C)cc3)ccc2c1C(=O)OC(C(=O)OCCCC)C(OC(=O)c1c(OCCCCCCOC(=O)C=C)ccc2cc(C(=O)Oc3ccc(OCCCCOC(=O)C=C)cc3)ccc12)C(=O)OCCCC.
What is the InChIKey of bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate?
The InChIKey is MDYYAGOYULWFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H106O16.C80H90O24/c1-7-13-17-25-53-91-69-43-33-63(34-44-69)67-41-51-73(65-37-47-71(48-38-65)93-55-27-19-15-9-3)75(61-67)81(87)99-79(83(89)97-59-31-23-21-29-57-95-77(85)11-5)80(84(90)98-60-32-24-22-30-58-96-78(86)12-6)100-82(88)76-62-68(64-35-45-70(46-36-64)92-54-26-18-14-8-2)42-52-74(76)66-39-49-72(50-40-66)94-56-28-20-16-10-4;1-7-13-43-99-79(89)73(103-77(87)71-63-39-27-57(53-55(63)29-41-65(71)93-47-19-15-17-21-49-95-67(81)9-3)75(85)101-61-35-31-59(32-36-61)91-45-23-25-51-97-69(83)11-5)74(80(90)100-44-14-8-2)104-78(88)72-64-40-28-58(54-56(64)30-42-66(72)94-48-20-16-18-22-50-96-68(82)10-4)76(86)102-62-37-33-60(34-38-62)92-46-24-26-52-98-70(84)12-6/h11-12,33-52,61-62,79-80H,5-10,13-32,53-60H2,1-4H3;9-12,27-42,53-54,73-74H,3-8,13-26,43-52H2,1-2H3.
What are the key properties of bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate?
bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate has a molecular weight of 2807.33 g/mol, XLogP of 33.59, 100 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-prop-2-enoyloxyhexyl) 2,3-bis[[2,5-bis(4-hexoxyphenyl)benzoyl]oxy]butanedioate;1-O-[1,4-dibutoxy-1,4-dioxo-3-[6-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonyl-2-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carbonyl]oxybutan-2-yl] 6-O-[4-(4-prop-2-enoyloxybutoxy)phenyl] 2-(6-prop-2-enoyloxyhexoxy)naphthalene-1,6-dicarboxylate is sourced from PubChem (CID 159539141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).