[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

C44H36O14 — CID 59221214

IUPAC[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
SMILESC=C(C)C(=O)OCOC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)/C=C/c4ccc(OC(=O)OCOC(=O)C(=C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C44H36O14/c1-26(2)41(47)51-24-53-43(49)57-31-12-6-29(7-13-31)10-20-39(45)55-33-16-18-35-36-19-17-34(23-38(36)28(5)37(35)22-33)56-40(46)21-11-30-8-14-32(15-9-30)58-44(50)54-25-52-42(48)27(3)4/h6-23,28H,1,3,24-25H2,2,4-5H3/b20-10+,21-11+
InChIKeyLISUNARJGGJZKX-CLVAPQHMSA-N
MW788.76 g/mol
LogP8.24
Rot. Bonds14

About [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

[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 (PubChem CID 59221214) has the molecular formula C44H36O14 and a molecular weight of 788.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59221214
Molecular FormulaC44H36O14
Molecular Weight788.76 g/mol
Exact Mass788.21
IUPAC Name[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
SMILESC=C(C)C(=O)OCOC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)/C=C/c4ccc(OC(=O)OCOC(=O)C(=C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C44H36O14/c1-26(2)41(47)51-24-53-43(49)57-31-12-6-29(7-13-31)10-20-39(45)55-33-16-18-35-36-19-17-34(23-38(36)28(5)37(35)22-33)56-40(46)21-11-30-8-14-32(15-9-30)58-44(50)54-25-52-42(48)27(3)4/h6-23,28H,1,3,24-25H2,2,4-5H3/b20-10+,21-11+
InChIKeyLISUNARJGGJZKX-CLVAPQHMSA-N
XLogP8.24
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.76
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-[3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-enoyloxy]phenyl] 2-methylprop-2-enoate
CID 123192484
[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
CID 58870921
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334
6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate
CID 118027450
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
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[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-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluoren-2-yl] 2-fluoroprop-2-enoate
CID 67472341
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCOC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)/C=C/c4ccc(OC(=O)OCOC(=O)C(=C)C)cc4)ccc2-3)cc1.
What is the InChIKey of [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?
The InChIKey is LISUNARJGGJZKX-CLVAPQHMSA-N. The full InChI is InChI=1S/C44H36O14/c1-26(2)41(47)51-24-53-43(49)57-31-12-6-29(7-13-31)10-20-39(45)55-33-16-18-35-36-19-17-34(23-38(36)28(5)37(35)22-33)56-40(46)21-11-30-8-14-32(15-9-30)58-44(50)54-25-52-42(48)27(3)4/h6-23,28H,1,3,24-25H2,2,4-5H3/b20-10+,21-11+.
What are the key properties of [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?
[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 has a molecular weight of 788.76 g/mol, XLogP of 8.24, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59221214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).