[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate

C47H36O3 — CID 58752871

IUPAC[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccccc4)c(-c4ccc(C)cc4)c3)c3ccccc3-c3ccccc32)cc1-c1ccc(C)cc1
InChIInChI=1S/C47H36O3/c1-31-17-21-33(22-18-31)40-29-36(25-27-44(40)49-3)47(42-15-9-7-13-38(42)39-14-8-10-16-43(39)47)37-26-28-45(50-46(48)35-11-5-4-6-12-35)41(30-37)34-23-19-32(2)20-24-34/h4-30H,1-3H3
InChIKeyYNERDJOZYFAGAV-UHFFFAOYSA-N
MW648.80 g/mol
LogP11.23
Rot. Bonds7

About [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate

[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate (PubChem CID 58752871) has the molecular formula C47H36O3 and a molecular weight of 648.80 g/mol. Its IUPAC name is [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate
PubChem CID58752871
Molecular FormulaC47H36O3
Molecular Weight648.80 g/mol
Exact Mass648.27
IUPAC Name[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccccc4)c(-c4ccc(C)cc4)c3)c3ccccc3-c3ccccc32)cc1-c1ccc(C)cc1
InChIInChI=1S/C47H36O3/c1-31-17-21-33(22-18-31)40-29-36(25-27-44(40)49-3)47(42-15-9-7-13-38(42)39-14-8-10-16-43(39)47)37-26-28-45(50-46(48)35-11-5-4-6-12-35)41(30-37)34-23-19-32(2)20-24-34/h4-30H,1-3H3
InChIKeyYNERDJOZYFAGAV-UHFFFAOYSA-N
XLogP11.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate?
The IUPAC name of [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate (CID 58752871) is [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate.
What is the SMILES notation for [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate?
The canonical SMILES for [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate is COc1ccc(C2(c3ccc(OC(=O)c4ccccc4)c(-c4ccc(C)cc4)c3)c3ccccc3-c3ccccc32)cc1-c1ccc(C)cc1.
What is the InChIKey of [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate?
The InChIKey is YNERDJOZYFAGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36O3/c1-31-17-21-33(22-18-31)40-29-36(25-27-44(40)49-3)47(42-15-9-7-13-38(42)39-14-8-10-16-43(39)47)37-26-28-45(50-46(48)35-11-5-4-6-12-35)41(30-37)34-23-19-32(2)20-24-34/h4-30H,1-3H3.
What are the key properties of [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate?
[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate has a molecular weight of 648.80 g/mol, XLogP of 11.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate is sourced from PubChem (CID 58752871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).