[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

C45H50O8 — CID 87975556

IUPAC[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
SMILESC=C(C)C(=O)Oc1c(OCC)cc(C2(c3cc(OCC)c(OC(=O)C(=C)C)c(CC)c3OCC)c3ccccc3-c3ccccc32)c(OCC)c1CC
InChIInChI=1S/C45H50O8/c1-11-29-39(50-15-5)35(25-37(48-13-3)41(29)52-43(46)27(7)8)45(33-23-19-17-21-31(33)32-22-18-20-24-34(32)45)36-26-38(49-14-4)42(53-44(47)28(9)10)30(12-2)40(36)51-16-6/h17-26H,7,9,11-16H2,1-6,8,10H3
InChIKeyGZVHHOLCEMZYHB-UHFFFAOYSA-N
MW718.89 g/mol
LogP9.73
Rot. Bonds16

About [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

[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 (PubChem CID 87975556) has the molecular formula C45H50O8 and a molecular weight of 718.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87975556
Molecular FormulaC45H50O8
Molecular Weight718.89 g/mol
Exact Mass718.35
IUPAC Name[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
SMILESC=C(C)C(=O)Oc1c(OCC)cc(C2(c3cc(OCC)c(OC(=O)C(=C)C)c(CC)c3OCC)c3ccccc3-c3ccccc32)c(OCC)c1CC
InChIInChI=1S/C45H50O8/c1-11-29-39(50-15-5)35(25-37(48-13-3)41(29)52-43(46)27(7)8)45(33-23-19-17-21-31(33)32-22-18-20-24-34(32)45)36-26-38(49-14-4)42(53-44(47)28(9)10)30(12-2)40(36)51-16-6/h17-26H,7,9,11-16H2,1-6,8,10H3
InChIKeyGZVHHOLCEMZYHB-UHFFFAOYSA-N
XLogP9.73
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[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
(10-ethylanthracen-9-yl) 2-methylprop-2-enoate
CID 123636000
[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
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
CID 164546738
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
[2-(2-hydroxyphenyl)-3,4,5,6-tetramethylphenyl] 2-methylprop-2-enoate
CID 121267124
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
CID 159353007
(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate
CID 151945597
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)Oc1c(OCC)cc(C2(c3cc(OCC)c(OC(=O)C(=C)C)c(CC)c3OCC)c3ccccc3-c3ccccc32)c(OCC)c1CC.
What is the InChIKey of [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?
The InChIKey is GZVHHOLCEMZYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O8/c1-11-29-39(50-15-5)35(25-37(48-13-3)41(29)52-43(46)27(7)8)45(33-23-19-17-21-31(33)32-22-18-20-24-34(32)45)36-26-38(49-14-4)42(53-44(47)28(9)10)30(12-2)40(36)51-16-6/h17-26H,7,9,11-16H2,1-6,8,10H3.
What are the key properties of [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?
[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 has a molecular weight of 718.89 g/mol, XLogP of 9.73, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87975556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).