[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate

C45H44O6 — CID 146658590

IUPAC[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COc1ccc(C2(c3ccc(OCC(C)(C)COC(=O)C=C)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C45H44O6/c1-7-41(46)50-29-43(3,4)27-48-35-21-17-33(18-22-35)45(34-19-23-36(24-20-34)49-28-44(5,6)30-51-42(47)8-2)39-16-12-11-15-37(39)38-25-31-13-9-10-14-32(31)26-40(38)45/h7-26H,1-2,27-30H2,3-6H3
InChIKeyWPMNEZQJDLLACB-UHFFFAOYSA-N
MW680.84 g/mol
LogP9.47
Rot. Bonds14

About [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate

[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate (PubChem CID 146658590) has the molecular formula C45H44O6 and a molecular weight of 680.84 g/mol. Its IUPAC name is [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
PubChem CID146658590
Molecular FormulaC45H44O6
Molecular Weight680.84 g/mol
Exact Mass680.31
IUPAC Name[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COc1ccc(C2(c3ccc(OCC(C)(C)COC(=O)C=C)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C45H44O6/c1-7-41(46)50-29-43(3,4)27-48-35-21-17-33(18-22-35)45(34-19-23-36(24-20-34)49-28-44(5,6)30-51-42(47)8-2)39-16-12-11-15-37(39)38-25-31-13-9-10-14-32(31)26-40(38)45/h7-26H,1-2,27-30H2,3-6H3
InChIKeyWPMNEZQJDLLACB-UHFFFAOYSA-N
XLogP9.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]-2,3-dimethoxybenzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658591
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
2-[4-[11-[4-(2-prop-2-enoyloxyethoxy)phenyl]indeno[1,2-b]quinolin-11-yl]phenoxy]ethyl prop-2-enoate
CID 165377878
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160842245
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972
2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate
CID 118230441
[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
CID 59702756
2-[6-(2,11-dinaphthalen-2-ylbenzo[b]fluoren-11-yl)naphthalen-2-yl]oxyethyl prop-2-enoate
CID 144924149
2-[4-[9-[4-(2-prop-2-enoyloxyethyl)phenyl]fluoren-9-yl]phenyl]ethyl prop-2-enoate
CID 134346927
[3-[4-[9-[4-[1,2-di(prop-2-enoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 118227625

Frequently Asked Questions

What is the IUPAC name of [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate?
The IUPAC name of [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate (CID 146658590) is [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate?
The canonical SMILES for [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate is C=CC(=O)OCC(C)(C)COc1ccc(C2(c3ccc(OCC(C)(C)COC(=O)C=C)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1.
What is the InChIKey of [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate?
The InChIKey is WPMNEZQJDLLACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O6/c1-7-41(46)50-29-43(3,4)27-48-35-21-17-33(18-22-35)45(34-19-23-36(24-20-34)49-28-44(5,6)30-51-42(47)8-2)39-16-12-11-15-37(39)38-25-31-13-9-10-14-32(31)26-40(38)45/h7-26H,1-2,27-30H2,3-6H3.
What are the key properties of [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate?
[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate has a molecular weight of 680.84 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate is sourced from PubChem (CID 146658590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).