[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane

C132H204O20 — CID 161397127

IUPAC[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane
SMILESC.C.C.C.C=O.CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(OC(=O)/C=C/c4ccc(COC(=O)C(C)CC)c(OCCCCCC)c4OCCCCCC)cc3)cc2)c(OCCCCCC)c1OCCCCCC.CCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(C(CCCO)OC(=O)C(C)CC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C66H92O11.C61H94O8.CH2O.4CH4/c1-8-14-19-24-45-70-59-42-35-55(63(72-47-26-21-16-10-3)65(59)74-49-28-23-18-12-5)37-44-61(68)77-58-40-33-53(34-41-58)52-31-38-57(39-32-52)76-60(67)43-36-54-29-30-56(50-75-66(69)51(7)13-6)64(73-48-27-22-17-11-4)62(54)71-46-25-20-15-9-2;1-8-14-19-24-44-64-56-42-40-53(58(66-46-26-21-16-10-3)60(56)68-48-28-23-18-12-5)38-36-51-33-31-50(32-34-51)35-37-52-39-41-54(55(30-29-43-62)69-61(63)49(7)13-6)59(67-47-27-22-17-11-4)57(52)65-45-25-20-15-9-2;1-2;;;;/h29-44,51H,8-28,45-50H2,1-7H3;31-42,49,55,62H,8-30,43-48H2,1-7H3;1H2;4*1H4/b43-36+,44-37+;37-35+,38-36+;;;;;
InChIKeyVTTBPXYDJRCAFM-WIZKXJCBSA-N
MW2111.06 g/mol
LogP37.06
Rot. Bonds82

About [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane

[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane (PubChem CID 161397127) has the molecular formula C132H204O20 and a molecular weight of 2111.06 g/mol. Its IUPAC name is [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane.

Molecular Properties

Compound Name[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane
PubChem CID161397127
Molecular FormulaC132H204O20
Molecular Weight2111.06 g/mol
Exact Mass2109.49
IUPAC Name[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane
SMILESC.C.C.C.C=O.CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(OC(=O)/C=C/c4ccc(COC(=O)C(C)CC)c(OCCCCCC)c4OCCCCCC)cc3)cc2)c(OCCCCCC)c1OCCCCCC.CCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(C(CCCO)OC(=O)C(C)CC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C66H92O11.C61H94O8.CH2O.4CH4/c1-8-14-19-24-45-70-59-42-35-55(63(72-47-26-21-16-10-3)65(59)74-49-28-23-18-12-5)37-44-61(68)77-58-40-33-53(34-41-58)52-31-38-57(39-32-52)76-60(67)43-36-54-29-30-56(50-75-66(69)51(7)13-6)64(73-48-27-22-17-11-4)62(54)71-46-25-20-15-9-2;1-8-14-19-24-44-64-56-42-40-53(58(66-46-26-21-16-10-3)60(56)68-48-28-23-18-12-5)38-36-51-33-31-50(32-34-51)35-37-52-39-41-54(55(30-29-43-62)69-61(63)49(7)13-6)59(67-47-27-22-17-11-4)57(52)65-45-25-20-15-9-2;1-2;;;;/h29-44,51H,8-28,45-50H2,1-7H3;31-42,49,55,62H,8-30,43-48H2,1-7H3;1H2;4*1H4/b43-36+,44-37+;37-35+,38-36+;;;;;
InChIKeyVTTBPXYDJRCAFM-WIZKXJCBSA-N
XLogP37.06
TPSA234.80 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds82
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002111.06
LogP ≤ 537.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane with MolForge

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Related Compounds

[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate
CID 58764566
1-O-[1-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 72656068
4-O-butyl 1-O-[1-[4-[(E)-3-[4-[(E)-3-[2,3-dihexoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenoxy]-3-oxoprop-1-enyl]-2,3-dihexoxyphenyl]-4-hydroxybutyl] 3-ethyl-2,2-dimethylbutanedioate
CID 91271398
1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 91178194
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
CID 162483593
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine
CID 101367591
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369

Frequently Asked Questions

What is the IUPAC name of [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane?
The IUPAC name of [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane (CID 161397127) is [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane.
What is the SMILES notation for [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane?
The canonical SMILES for [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane is C.C.C.C.C=O.CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(OC(=O)/C=C/c4ccc(COC(=O)C(C)CC)c(OCCCCCC)c4OCCCCCC)cc3)cc2)c(OCCCCCC)c1OCCCCCC.CCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(C(CCCO)OC(=O)C(C)CC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane?
The InChIKey is VTTBPXYDJRCAFM-WIZKXJCBSA-N. The full InChI is InChI=1S/C66H92O11.C61H94O8.CH2O.4CH4/c1-8-14-19-24-45-70-59-42-35-55(63(72-47-26-21-16-10-3)65(59)74-49-28-23-18-12-5)37-44-61(68)77-58-40-33-53(34-41-58)52-31-38-57(39-32-52)76-60(67)43-36-54-29-30-56(50-75-66(69)51(7)13-6)64(73-48-27-22-17-11-4)62(54)71-46-25-20-15-9-2;1-8-14-19-24-44-64-56-42-40-53(58(66-46-26-21-16-10-3)60(56)68-48-28-23-18-12-5)38-36-51-33-31-50(32-34-51)35-37-52-39-41-54(55(30-29-43-62)69-61(63)49(7)13-6)59(67-47-27-22-17-11-4)57(52)65-45-25-20-15-9-2;1-2;;;;/h29-44,51H,8-28,45-50H2,1-7H3;31-42,49,55,62H,8-30,43-48H2,1-7H3;1H2;4*1H4/b43-36+,44-37+;37-35+,38-36+;;;;;.
What are the key properties of [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane?
[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane has a molecular weight of 2111.06 g/mol, XLogP of 37.06, 82 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]prop-1-enyl]phenyl]methyl 2-methylbutanoate;[1-[2,3-dihexoxy-4-[(E)-2-[4-[(E)-2-(2,3,4-trihexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate;formaldehyde;methane is sourced from PubChem (CID 161397127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).