1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate

C80H115O17+ — CID 159334234

IUPAC1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate
SMILESC.C.C.C.C.C.C.C.C=C(C)C(=O)Oc1ccc2c(c1)CC(=O)O2.C=COC.C=Cc1ccc(OC)cc1.CCC(CC(C)(C)C(=O)Oc1ccc2c(c1)CC(=O)O2)c1ccc(OC(C)OC)cc1.CCC(CC(C)(C)C(=O)Oc1ccc2c(c1)CC(=O)O2)c1ccc(OC)cc1.[H+]
InChIInChI=1S/C25H30O6.C23H26O5.C12H10O4.C9H10O.C3H6O.8CH4/c1-6-17(18-7-9-20(10-8-18)29-16(2)28-5)15-25(3,4)24(27)30-21-11-12-22-19(13-21)14-23(26)31-22;1-5-15(16-6-8-18(26-4)9-7-16)14-23(2,3)22(25)27-19-10-11-20-17(12-19)13-21(24)28-20;1-7(2)12(14)15-9-3-4-10-8(5-9)6-11(13)16-10;1-3-8-4-6-9(10-2)7-5-8;1-3-4-2;;;;;;;;/h7-13,16-17H,6,14-15H2,1-5H3;6-12,15H,5,13-14H2,1-4H3;3-5H,1,6H2,2H3;3-7H,1H2,2H3;3H,1H2,2H3;8*1H4/p+1
InChIKeyLFICCGCZCMUJCK-UHFFFAOYSA-O
MW1348.78 g/mol
LogP19.65
Rot. Bonds21

About 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate

1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate (PubChem CID 159334234) has the molecular formula C80H115O17+ and a molecular weight of 1348.78 g/mol. Its IUPAC name is 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate
PubChem CID159334234
Molecular FormulaC80H115O17+
Molecular Weight1348.78 g/mol
Exact Mass1347.81
IUPAC Name1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate
SMILESC.C.C.C.C.C.C.C.C=C(C)C(=O)Oc1ccc2c(c1)CC(=O)O2.C=COC.C=Cc1ccc(OC)cc1.CCC(CC(C)(C)C(=O)Oc1ccc2c(c1)CC(=O)O2)c1ccc(OC(C)OC)cc1.CCC(CC(C)(C)C(=O)Oc1ccc2c(c1)CC(=O)O2)c1ccc(OC)cc1.[H+]
InChIInChI=1S/C25H30O6.C23H26O5.C12H10O4.C9H10O.C3H6O.8CH4/c1-6-17(18-7-9-20(10-8-18)29-16(2)28-5)15-25(3,4)24(27)30-21-11-12-22-19(13-21)14-23(26)31-22;1-5-15(16-6-8-18(26-4)9-7-16)14-23(2,3)22(25)27-19-10-11-20-17(12-19)13-21(24)28-20;1-7(2)12(14)15-9-3-4-10-8(5-9)6-11(13)16-10;1-3-8-4-6-9(10-2)7-5-8;1-3-4-2;;;;;;;;/h7-13,16-17H,6,14-15H2,1-5H3;6-12,15H,5,13-14H2,1-4H3;3-5H,1,6H2,2H3;3-7H,1H2,2H3;3H,1H2,2H3;8*1H4/p+1
InChIKeyLFICCGCZCMUJCK-UHFFFAOYSA-O
XLogP19.65
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.78
LogP ≤ 519.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxo-3H-1-benzofuran-5-yl) prop-2-enoate
CID 59090463
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane
CID 157113837
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis(2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate);2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate
CID 157147652
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;1-ethenyl-4-(1-ethoxyethoxy)benzene;bis((2-methyl-2-bicyclo[4.1.0]heptanyl) 2,2-dimethylbutanoate);(2-methyl-2-bicyclo[4.1.0]heptanyl) 2-methylprop-2-enoate
CID 158769908
methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
CID 59360179
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 163698705
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
(4-ethenylphenyl)-[4-[4-[4-(1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]methanol
CID 87969654
methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate
CID 65298635

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate?
The IUPAC name of 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate (CID 159334234) is 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate?
The canonical SMILES for 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate is C.C.C.C.C.C.C.C.C=C(C)C(=O)Oc1ccc2c(c1)CC(=O)O2.C=COC.C=Cc1ccc(OC)cc1.CCC(CC(C)(C)C(=O)Oc1ccc2c(c1)CC(=O)O2)c1ccc(OC(C)OC)cc1.CCC(CC(C)(C)C(=O)Oc1ccc2c(c1)CC(=O)O2)c1ccc(OC)cc1.[H+].
What is the InChIKey of 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate?
The InChIKey is LFICCGCZCMUJCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30O6.C23H26O5.C12H10O4.C9H10O.C3H6O.8CH4/c1-6-17(18-7-9-20(10-8-18)29-16(2)28-5)15-25(3,4)24(27)30-21-11-12-22-19(13-21)14-23(26)31-22;1-5-15(16-6-8-18(26-4)9-7-16)14-23(2,3)22(25)27-19-10-11-20-17(12-19)13-21(24)28-20;1-7(2)12(14)15-9-3-4-10-8(5-9)6-11(13)16-10;1-3-8-4-6-9(10-2)7-5-8;1-3-4-2;;;;;;;;/h7-13,16-17H,6,14-15H2,1-5H3;6-12,15H,5,13-14H2,1-4H3;3-5H,1,6H2,2H3;3-7H,1H2,2H3;3H,1H2,2H3;8*1H4/p+1.
What are the key properties of 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate?
1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate has a molecular weight of 1348.78 g/mol, XLogP of 19.65, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-methoxybenzene;hydron;methane;methoxyethene;(2-oxo-3H-1-benzofuran-5-yl) 4-[4-(1-methoxyethoxy)phenyl]-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 4-(4-methoxyphenyl)-2,2-dimethylhexanoate;(2-oxo-3H-1-benzofuran-5-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159334234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).