[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate

C53H40O10 — CID 158178868

IUPAC[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)Cc1ccc(C)c(CC(=O)OC(COC(=O)C=C)COc2ccc(C#CC#CC#CC#CC)cc2)c1
InChIInChI=1S/C53H40O10/c1-6-10-12-14-16-18-20-22-42-26-30-46(31-27-42)58-37-48(39-60-50(54)8-3)62-52(56)35-44-25-24-41(5)45(34-44)36-53(57)63-49(40-61-51(55)9-4)38-59-47-32-28-43(29-33-47)23-21-19-17-15-13-11-7-2/h8-9,24-34,48-49H,3-4,35-40H2,1-2,5H3
InChIKeyFYIHPINQNRUECH-UHFFFAOYSA-N
MW836.89 g/mol
LogP5.28
Rot. Bonds18

About [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate

[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate (PubChem CID 158178868) has the molecular formula C53H40O10 and a molecular weight of 836.89 g/mol. Its IUPAC name is [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate
PubChem CID158178868
Molecular FormulaC53H40O10
Molecular Weight836.89 g/mol
Exact Mass836.26
IUPAC Name[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)Cc1ccc(C)c(CC(=O)OC(COC(=O)C=C)COc2ccc(C#CC#CC#CC#CC)cc2)c1
InChIInChI=1S/C53H40O10/c1-6-10-12-14-16-18-20-22-42-26-30-46(31-27-42)58-37-48(39-60-50(54)8-3)62-52(56)35-44-25-24-41(5)45(34-44)36-53(57)63-49(40-61-51(55)9-4)38-59-47-32-28-43(29-33-47)23-21-19-17-15-13-11-7-2/h8-9,24-34,48-49H,3-4,35-40H2,1-2,5H3
InChIKeyFYIHPINQNRUECH-UHFFFAOYSA-N
XLogP5.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate with MolForge

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Related Compounds

[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate
CID 158864299
[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
CID 157402057
bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)
CID 159246962
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
CID 89212498
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
CID 126666525
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
bicyclo[2.2.1]heptane;[2-(ethylcarbamoyloxy)-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate;[2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
CID 160609699
4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate?
The IUPAC name of [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate (CID 158178868) is [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate.
What is the SMILES notation for [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate?
The canonical SMILES for [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)Cc1ccc(C)c(CC(=O)OC(COC(=O)C=C)COc2ccc(C#CC#CC#CC#CC)cc2)c1.
What is the InChIKey of [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate?
The InChIKey is FYIHPINQNRUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40O10/c1-6-10-12-14-16-18-20-22-42-26-30-46(31-27-42)58-37-48(39-60-50(54)8-3)62-52(56)35-44-25-24-41(5)45(34-44)36-53(57)63-49(40-61-51(55)9-4)38-59-47-32-28-43(29-33-47)23-21-19-17-15-13-11-7-2/h8-9,24-34,48-49H,3-4,35-40H2,1-2,5H3.
What are the key properties of [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate?
[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate has a molecular weight of 836.89 g/mol, XLogP of 5.28, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate is sourced from PubChem (CID 158178868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).