methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate

C80H104O21 — CID 158342735

IUPACmethane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate
SMILESC.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(=O)OCCCCC)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H24O7.C25H28O7.C19H16O7.9CH4/c1-3-25(28)33-18-32-23-13-4-19(5-14-23)6-17-26(29)34-24-15-11-21(12-16-24)20-7-9-22(10-8-20)27(30)31-2;1-3-5-6-17-29-25(28)20-10-14-22(15-11-20)32-24(27)16-9-19-7-12-21(13-8-19)30-18-31-23(26)4-2;1-3-17(20)25-12-24-15-8-10-16(11-9-15)26-19(22)14-6-4-13(5-7-14)18(21)23-2;;;;;;;;;/h3-5,7-16H,1,6,17-18H2,2H3;4,7-8,10-15H,2-3,5-6,9,16-18H2,1H3;3-11H,1,12H2,2H3;9*1H4
InChIKeyGRIXFELWWWZZGG-UHFFFAOYSA-N
MW1401.69 g/mol
LogP17.86
Rot. Bonds30

About methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate

methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate (PubChem CID 158342735) has the molecular formula C80H104O21 and a molecular weight of 1401.69 g/mol. Its IUPAC name is methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate.

Molecular Properties

Compound Namemethane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate
PubChem CID158342735
Molecular FormulaC80H104O21
Molecular Weight1401.69 g/mol
Exact Mass1400.71
IUPAC Namemethane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate
SMILESC.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(=O)OCCCCC)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H24O7.C25H28O7.C19H16O7.9CH4/c1-3-25(28)33-18-32-23-13-4-19(5-14-23)6-17-26(29)34-24-15-11-21(12-16-24)20-7-9-22(10-8-20)27(30)31-2;1-3-5-6-17-29-25(28)20-10-14-22(15-11-20)32-24(27)16-9-19-7-12-21(13-8-19)30-18-31-23(26)4-2;1-3-17(20)25-12-24-15-8-10-16(11-9-15)26-19(22)14-6-4-13(5-7-14)18(21)23-2;;;;;;;;;/h3-5,7-16H,1,6,17-18H2,2H3;4,7-8,10-15H,2-3,5-6,9,16-18H2,1H3;3-11H,1,12H2,2H3;9*1H4
InChIKeyGRIXFELWWWZZGG-UHFFFAOYSA-N
XLogP17.86
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.69
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
CID 23519534
[3-methoxy-4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59181053
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914

Frequently Asked Questions

What is the IUPAC name of methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate?
The IUPAC name of methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate (CID 158342735) is methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate.
What is the SMILES notation for methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate?
The canonical SMILES for methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate is C.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(=O)OCCCCC)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate?
The InChIKey is GRIXFELWWWZZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O7.C25H28O7.C19H16O7.9CH4/c1-3-25(28)33-18-32-23-13-4-19(5-14-23)6-17-26(29)34-24-15-11-21(12-16-24)20-7-9-22(10-8-20)27(30)31-2;1-3-5-6-17-29-25(28)20-10-14-22(15-11-20)32-24(27)16-9-19-7-12-21(13-8-19)30-18-31-23(26)4-2;1-3-17(20)25-12-24-15-8-10-16(11-9-15)26-19(22)14-6-4-13(5-7-14)18(21)23-2;;;;;;;;;/h3-5,7-16H,1,6,17-18H2,2H3;4,7-8,10-15H,2-3,5-6,9,16-18H2,1H3;3-11H,1,12H2,2H3;9*1H4.
What are the key properties of methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate?
methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate has a molecular weight of 1401.69 g/mol, XLogP of 17.86, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate is sourced from PubChem (CID 158342735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).