[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate

C51H61FO13 — CID 155156875

IUPAC[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate
SMILESC=C(C)C(=O)Oc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(OC(=O)C(=C)C)cc1OCC(COC(=O)C(=O)CCOC)COC(=O)C(=O)CCOC
InChIInChI=1S/C51H61FO13/c1-8-9-10-11-34-12-14-36(15-13-34)39-20-21-40(42(52)26-39)37-16-18-38(19-17-37)41-27-47(65-49(56)33(4)5)46(28-45(41)64-48(55)32(2)3)61-29-35(30-62-50(57)43(53)22-24-59-6)31-63-51(58)44(54)23-25-60-7/h16-21,26-28,34-36H,2,4,8-15,22-25,29-31H2,1,3,5-7H3
InChIKeyUIVOAOZOWSSDKX-UHFFFAOYSA-N
MW901.03 g/mol
LogP9.27
Rot. Bonds26

About [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate

[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate (PubChem CID 155156875) has the molecular formula C51H61FO13 and a molecular weight of 901.03 g/mol. Its IUPAC name is [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate.

Molecular Properties

Compound Name[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate
PubChem CID155156875
Molecular FormulaC51H61FO13
Molecular Weight901.03 g/mol
Exact Mass900.41
IUPAC Name[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate
SMILESC=C(C)C(=O)Oc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(OC(=O)C(=C)C)cc1OCC(COC(=O)C(=O)CCOC)COC(=O)C(=O)CCOC
InChIInChI=1S/C51H61FO13/c1-8-9-10-11-34-12-14-36(15-13-34)39-20-21-40(42(52)26-39)37-16-18-38(19-17-37)41-27-47(65-49(56)33(4)5)46(28-45(41)64-48(55)32(2)3)61-29-35(30-62-50(57)43(53)22-24-59-6)31-63-51(58)44(54)23-25-60-7/h16-21,26-28,34-36H,2,4,8-15,22-25,29-31H2,1,3,5-7H3
InChIKeyUIVOAOZOWSSDKX-UHFFFAOYSA-N
XLogP9.27
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.03
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate
CID 155156904
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate
CID 155156639
4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155619816
[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 153425328
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
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
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate
CID 155156861
[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 155156211

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate?
The IUPAC name of [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate (CID 155156875) is [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate.
What is the SMILES notation for [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate?
The canonical SMILES for [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate is C=C(C)C(=O)Oc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(OC(=O)C(=C)C)cc1OCC(COC(=O)C(=O)CCOC)COC(=O)C(=O)CCOC.
What is the InChIKey of [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate?
The InChIKey is UIVOAOZOWSSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61FO13/c1-8-9-10-11-34-12-14-36(15-13-34)39-20-21-40(42(52)26-39)37-16-18-38(19-17-37)41-27-47(65-49(56)33(4)5)46(28-45(41)64-48(55)32(2)3)61-29-35(30-62-50(57)43(53)22-24-59-6)31-63-51(58)44(54)23-25-60-7/h16-21,26-28,34-36H,2,4,8-15,22-25,29-31H2,1,3,5-7H3.
What are the key properties of [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate?
[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate has a molecular weight of 901.03 g/mol, XLogP of 9.27, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate is sourced from PubChem (CID 155156875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).