2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene

C36H36O4 — CID 23527554

IUPAC2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene
SMILESC=COCCCOc1ccc(-c2ccc3c(c2)C(C)c2cc(-c4ccc(OC(CC)OC=C)cc4)ccc2-3)cc1
InChIInChI=1S/C36H36O4/c1-5-36(38-7-3)40-31-17-11-27(12-18-31)29-14-20-33-32-19-13-28(23-34(32)25(4)35(33)24-29)26-9-15-30(16-10-26)39-22-8-21-37-6-2/h6-7,9-20,23-25,36H,2-3,5,8,21-22H2,1,4H3
InChIKeyICIXEBIMLWOQEY-UHFFFAOYSA-N
MW532.68 g/mol
LogP9.36
Rot. Bonds13

About 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene

2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene (PubChem CID 23527554) has the molecular formula C36H36O4 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene.

Molecular Properties

Compound Name2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene
PubChem CID23527554
Molecular FormulaC36H36O4
Molecular Weight532.68 g/mol
Exact Mass532.26
IUPAC Name2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene
SMILESC=COCCCOc1ccc(-c2ccc3c(c2)C(C)c2cc(-c4ccc(OC(CC)OC=C)cc4)ccc2-3)cc1
InChIInChI=1S/C36H36O4/c1-5-36(38-7-3)40-31-17-11-27(12-18-31)29-14-20-33-32-19-13-28(23-34(32)25(4)35(33)24-29)26-9-15-30(16-10-26)39-22-8-21-37-6-2/h6-7,9-20,23-25,36H,2-3,5,8,21-22H2,1,4H3
InChIKeyICIXEBIMLWOQEY-UHFFFAOYSA-N
XLogP9.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene?
The IUPAC name of 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene (CID 23527554) is 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene.
What is the SMILES notation for 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene?
The canonical SMILES for 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene is C=COCCCOc1ccc(-c2ccc3c(c2)C(C)c2cc(-c4ccc(OC(CC)OC=C)cc4)ccc2-3)cc1.
What is the InChIKey of 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene?
The InChIKey is ICIXEBIMLWOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O4/c1-5-36(38-7-3)40-31-17-11-27(12-18-31)29-14-20-33-32-19-13-28(23-34(32)25(4)35(33)24-29)26-9-15-30(16-10-26)39-22-8-21-37-6-2/h6-7,9-20,23-25,36H,2-3,5,8,21-22H2,1,4H3.
What are the key properties of 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene?
2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene has a molecular weight of 532.68 g/mol, XLogP of 9.36, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene is sourced from PubChem (CID 23527554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).