[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

C47H48O8 — CID 146658591

IUPAC[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
SMILESC=CC(=O)OCC(C)(C)COc1ccc(C2(c3ccc(OCC(C)(C)COC(=O)C=C)cc3)c3cc(OC)c(OC)cc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C47H48O8/c1-9-43(48)54-29-45(3,4)27-52-35-19-15-33(16-20-35)47(34-17-21-36(22-18-34)53-28-46(5,6)30-55-44(49)10-2)39-24-32-14-12-11-13-31(32)23-37(39)38-25-41(50-7)42(51-8)26-40(38)47/h9-26H,1-2,27-30H2,3-8H3
InChIKeyWBSJXONDWZXLNH-UHFFFAOYSA-N
MW740.89 g/mol
LogP9.49
Rot. Bonds16

About [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

[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 (PubChem CID 146658591) has the molecular formula C47H48O8 and a molecular weight of 740.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146658591
Molecular FormulaC47H48O8
Molecular Weight740.89 g/mol
Exact Mass740.33
IUPAC Name[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
SMILESC=CC(=O)OCC(C)(C)COc1ccc(C2(c3ccc(OCC(C)(C)COC(=O)C=C)cc3)c3cc(OC)c(OC)cc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C47H48O8/c1-9-43(48)54-29-45(3,4)27-52-35-19-15-33(16-20-35)47(34-17-21-36(22-18-34)53-28-46(5,6)30-55-44(49)10-2)39-24-32-14-12-11-13-31(32)23-37(39)38-25-41(50-7)42(51-8)26-40(38)47/h9-26H,1-2,27-30H2,3-8H3
InChIKeyWBSJXONDWZXLNH-UHFFFAOYSA-N
XLogP9.49
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-2,3-dimethoxybenzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCC(C)(C)COc1ccc(C2(c3ccc(OCC(C)(C)COC(=O)C=C)cc3)c3cc(OC)c(OC)cc3-c3cc4ccccc4cc32)cc1.
What is the InChIKey of [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?
The InChIKey is WBSJXONDWZXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48O8/c1-9-43(48)54-29-45(3,4)27-52-35-19-15-33(16-20-35)47(34-17-21-36(22-18-34)53-28-46(5,6)30-55-44(49)10-2)39-24-32-14-12-11-13-31(32)23-37(39)38-25-41(50-7)42(51-8)26-40(38)47/h9-26H,1-2,27-30H2,3-8H3.
What are the key properties of [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?
[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 has a molecular weight of 740.89 g/mol, XLogP of 9.49, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146658591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).