1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate

C48H48F4O12 — CID 134236360

IUPAC1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate
SMILESC=C(C)C(=O)OCCCC(C)OC(=O)CCC(=O)Oc1ccc(-c2ccc(-c3ccc4cc(OC(=O)CCC(=O)OC(C)CCCOC(=O)C(=C)C(F)(F)F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C48H48F4O12/c1-29(2)46(57)59-24-6-8-30(3)61-43(54)21-23-45(56)64-39-18-19-40(41(49)28-39)34-12-10-33(11-13-34)35-14-15-37-27-38(17-16-36(37)26-35)63-44(55)22-20-42(53)62-31(4)9-7-25-60-47(58)32(5)48(50,51)52/h10-19,26-28,30-31H,1,5-9,20-25H2,2-4H3
InChIKeyYIDWUDQEPUFGAR-UHFFFAOYSA-N
MW892.89 g/mol
LogP9.89
Rot. Bonds22

About 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate

1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate (PubChem CID 134236360) has the molecular formula C48H48F4O12 and a molecular weight of 892.89 g/mol. Its IUPAC name is 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate
PubChem CID134236360
Molecular FormulaC48H48F4O12
Molecular Weight892.89 g/mol
Exact Mass892.31
IUPAC Name1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate
SMILESC=C(C)C(=O)OCCCC(C)OC(=O)CCC(=O)Oc1ccc(-c2ccc(-c3ccc4cc(OC(=O)CCC(=O)OC(C)CCCOC(=O)C(=C)C(F)(F)F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C48H48F4O12/c1-29(2)46(57)59-24-6-8-30(3)61-43(54)21-23-45(56)64-39-18-19-40(41(49)28-39)34-12-10-33(11-13-34)35-14-15-37-27-38(17-16-36(37)26-35)63-44(55)22-20-42(53)62-31(4)9-7-25-60-47(58)32(5)48(50,51)52/h10-19,26-28,30-31H,1,5-9,20-25H2,2-4H3
InChIKeyYIDWUDQEPUFGAR-UHFFFAOYSA-N
XLogP9.89
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.89
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate with MolForge

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Related Compounds

[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 138567382
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
2-[4-(3-fluoro-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 67641327
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 172603718
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate?
The IUPAC name of 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate (CID 134236360) is 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate?
The canonical SMILES for 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate is C=C(C)C(=O)OCCCC(C)OC(=O)CCC(=O)Oc1ccc(-c2ccc(-c3ccc4cc(OC(=O)CCC(=O)OC(C)CCCOC(=O)C(=C)C(F)(F)F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate?
The InChIKey is YIDWUDQEPUFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F4O12/c1-29(2)46(57)59-24-6-8-30(3)61-43(54)21-23-45(56)64-39-18-19-40(41(49)28-39)34-12-10-33(11-13-34)35-14-15-37-27-38(17-16-36(37)26-35)63-44(55)22-20-42(53)62-31(4)9-7-25-60-47(58)32(5)48(50,51)52/h10-19,26-28,30-31H,1,5-9,20-25H2,2-4H3.
What are the key properties of 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate?
1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate has a molecular weight of 892.89 g/mol, XLogP of 9.89, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-[4-[2-fluoro-4-[4-[5-(2-methylprop-2-enoyloxy)pentan-2-yloxy]-4-oxobutanoyl]oxyphenyl]phenyl]naphthalen-2-yl] 4-O-[5-[2-(trifluoromethyl)prop-2-enoyloxy]pentan-2-yl] butanedioate is sourced from PubChem (CID 134236360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).