methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate

C46H56O10 — CID 159257520

IUPACmethane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC.C.C.C.C=C(C)C(=O)OCOc1ccc(CCC(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)CCc4ccc(OCOC(=O)C(=C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C42H40O10.4CH4/c1-26(2)41(45)49-24-47-31-12-6-29(7-13-31)10-20-39(43)51-33-16-18-35-36-19-17-34(23-38(36)28(5)37(35)22-33)52-40(44)21-11-30-8-14-32(15-9-30)48-25-50-42(46)27(3)4;;;;/h6-9,12-19,22-23,28H,1,3,10-11,20-21,24-25H2,2,4-5H3;4*1H4
InChIKeyKWBXJRXDKUMVKN-UHFFFAOYSA-N
MW768.94 g/mol
LogP10.35
Rot. Bonds16

About methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate

methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 159257520) has the molecular formula C46H56O10 and a molecular weight of 768.94 g/mol. Its IUPAC name is methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
PubChem CID159257520
Molecular FormulaC46H56O10
Molecular Weight768.94 g/mol
Exact Mass768.39
IUPAC Namemethane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC.C.C.C.C=C(C)C(=O)OCOc1ccc(CCC(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)CCc4ccc(OCOC(=O)C(=C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C42H40O10.4CH4/c1-26(2)41(45)49-24-47-31-12-6-29(7-13-31)10-20-39(43)51-33-16-18-35-36-19-17-34(23-38(36)28(5)37(35)22-33)52-40(44)21-11-30-8-14-32(15-9-30)48-25-50-42(46)27(3)4;;;;/h6-9,12-19,22-23,28H,1,3,10-11,20-21,24-25H2,2,4-5H3;4*1H4
InChIKeyKWBXJRXDKUMVKN-UHFFFAOYSA-N
XLogP10.35
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;bis([9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate);methane;bis([9-methyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate);bis([9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate)
CID 157368514
[4-[(E)-3-[[9-methyl-7-[(E)-3-[4-(2-methylprop-2-enoyloxymethoxycarbonyloxy)phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate
CID 59221214
bis([9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate);[9,9-dimethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyfluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[7-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate;tris([7-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate);methane
CID 161384462
6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 121308049
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
2-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 130417195
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluoren-2-yl] 2-fluoroprop-2-enoate
CID 67472341
[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate
CID 67472357
[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate
CID 59434431
[4-[4-[3-[4-(2-oxobut-3-enoxy)phenyl]propanoyloxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 58370813
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326

Frequently Asked Questions

What is the IUPAC name of methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
The IUPAC name of methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate (CID 159257520) is methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate.
What is the SMILES notation for methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
The canonical SMILES for methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate is C.C.C.C.C=C(C)C(=O)OCOc1ccc(CCC(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)CCc4ccc(OCOC(=O)C(=C)C)cc4)ccc2-3)cc1.
What is the InChIKey of methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
The InChIKey is KWBXJRXDKUMVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O10.4CH4/c1-26(2)41(45)49-24-47-31-12-6-29(7-13-31)10-20-39(43)51-33-16-18-35-36-19-17-34(23-38(36)28(5)37(35)22-33)52-40(44)21-11-30-8-14-32(15-9-30)48-25-50-42(46)27(3)4;;;;/h6-9,12-19,22-23,28H,1,3,10-11,20-21,24-25H2,2,4-5H3;4*1H4.
What are the key properties of methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 768.94 g/mol, XLogP of 10.35, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 159257520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).