2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate

C48H67FO11 — CID 155119771

IUPAC2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate
SMILESC=C(F)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc(CCCOC)c1OCCCCOC(=O)C(=C)CC(COC)COC(=O)C(=O)OC
InChIInChI=1S/C48H67FO11/c1-7-8-9-14-36-17-19-38(20-18-36)39-21-23-40(24-22-39)43-30-41(15-12-25-54-4)44(42(31-43)16-13-28-59-46(51)35(3)49)57-26-10-11-27-58-45(50)34(2)29-37(32-55-5)33-60-48(53)47(52)56-6/h21-24,30-31,36-38H,2-3,7-20,25-29,32-33H2,1,4-6H3
InChIKeyPFFMIVCWTFFOKX-UHFFFAOYSA-N
MW839.05 g/mol
LogP9.37
Rot. Bonds28

About 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate

2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate (PubChem CID 155119771) has the molecular formula C48H67FO11 and a molecular weight of 839.05 g/mol. Its IUPAC name is 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate
PubChem CID155119771
Molecular FormulaC48H67FO11
Molecular Weight839.05 g/mol
Exact Mass838.47
IUPAC Name2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate
SMILESC=C(F)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc(CCCOC)c1OCCCCOC(=O)C(=C)CC(COC)COC(=O)C(=O)OC
InChIInChI=1S/C48H67FO11/c1-7-8-9-14-36-17-19-38(20-18-36)39-21-23-40(24-22-39)43-30-41(15-12-25-54-4)44(42(31-43)16-13-28-59-46(51)35(3)49)57-26-10-11-27-58-45(50)34(2)29-37(32-55-5)33-60-48(53)47(52)56-6/h21-24,30-31,36-38H,2-3,7-20,25-29,32-33H2,1,4-6H3
InChIKeyPFFMIVCWTFFOKX-UHFFFAOYSA-N
XLogP9.37
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate with MolForge

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Related Compounds

2-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate
CID 155156674
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 142282622
3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid
CID 134245161
2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate
CID 155156295
3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300260
3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate
CID 170070533
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949
2-O-[2-[[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156684
3-[2-[5-hydroxy-4-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526946
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 155029880
3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377984

Frequently Asked Questions

What is the IUPAC name of 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate (CID 155119771) is 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate is C=C(F)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc(CCCOC)c1OCCCCOC(=O)C(=C)CC(COC)COC(=O)C(=O)OC.
What is the InChIKey of 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate?
The InChIKey is PFFMIVCWTFFOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67FO11/c1-7-8-9-14-36-17-19-38(20-18-36)39-21-23-40(24-22-39)43-30-41(15-12-25-54-4)44(42(31-43)16-13-28-59-46(51)35(3)49)57-26-10-11-27-58-45(50)34(2)29-37(32-55-5)33-60-48(53)47(52)56-6/h21-24,30-31,36-38H,2-3,7-20,25-29,32-33H2,1,4-6H3.
What are the key properties of 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate?
2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate has a molecular weight of 839.05 g/mol, XLogP of 9.37, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[4-[4-[2-[3-(2-fluoroprop-2-enoyloxy)propyl]-6-(3-methoxypropyl)-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]butoxycarbonyl]-2-(methoxymethyl)pent-4-enyl] 1-O-methyl oxalate is sourced from PubChem (CID 155119771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).