[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate

C45H50O10 — CID 87448243

IUPAC[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(OCC)cc(C2(c3cc(OCC)c(OC(=O)C(=C)C)c(OCC)c3OCC)c3ccccc3-c3ccccc32)c(OCC)c1OCC
InChIInChI=1S/C45H50O10/c1-11-48-35-25-33(37(50-13-3)41(52-15-5)39(35)54-43(46)27(7)8)45(31-23-19-17-21-29(31)30-22-18-20-24-32(30)45)34-26-36(49-12-2)40(55-44(47)28(9)10)42(53-16-6)38(34)51-14-4/h17-26H,7,9,11-16H2,1-6,8,10H3
InChIKeyYSHQGPBIOSNVHA-UHFFFAOYSA-N
MW750.88 g/mol
LogP9.40
Rot. Bonds18

About [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate

[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 87448243) has the molecular formula C45H50O10 and a molecular weight of 750.88 g/mol. Its IUPAC name is [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate
PubChem CID87448243
Molecular FormulaC45H50O10
Molecular Weight750.88 g/mol
Exact Mass750.34
IUPAC Name[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(OCC)cc(C2(c3cc(OCC)c(OC(=O)C(=C)C)c(OCC)c3OCC)c3ccccc3-c3ccccc32)c(OCC)c1OCC
InChIInChI=1S/C45H50O10/c1-11-48-35-25-33(37(50-13-3)41(52-15-5)39(35)54-43(46)27(7)8)45(31-23-19-17-21-29(31)30-22-18-20-24-32(30)45)34-26-36(49-12-2)40(55-44(47)28(9)10)42(53-16-6)38(34)51-14-4/h17-26H,7,9,11-16H2,1-6,8,10H3
InChIKeyYSHQGPBIOSNVHA-UHFFFAOYSA-N
XLogP9.40
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[9-[2,5-diethoxy-3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]-3,6-diethoxy-2-ethylphenyl] 2-methylprop-2-enoate
CID 87975556
[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
CID 67798557
[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
CID 158869616
(10-ethylanthracen-9-yl) 2-methylprop-2-enoate
CID 123636000
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
2-[2-[4-[9-[3,4-bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenyl]fluoren-9-yl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 129265954
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
CID 164546738
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008
9,9-bis(4-ethoxy-3-methylphenyl)fluorene
CID 143337003
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763

Frequently Asked Questions

What is the IUPAC name of [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate (CID 87448243) is [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(OCC)cc(C2(c3cc(OCC)c(OC(=O)C(=C)C)c(OCC)c3OCC)c3ccccc3-c3ccccc32)c(OCC)c1OCC.
What is the InChIKey of [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is YSHQGPBIOSNVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O10/c1-11-48-35-25-33(37(50-13-3)41(52-15-5)39(35)54-43(46)27(7)8)45(31-23-19-17-21-29(31)30-22-18-20-24-32(30)45)34-26-36(49-12-2)40(55-44(47)28(9)10)42(53-16-6)38(34)51-14-4/h17-26H,7,9,11-16H2,1-6,8,10H3.
What are the key properties of [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate?
[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 750.88 g/mol, XLogP of 9.40, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87448243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).