[2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate

C49H40O5 — CID 58752865

IUPAC[2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate
SMILESCCOc1ccc(-c2cc(C3(c4ccc(OC(=O)c5ccccc5)c(-c5ccc(OCC)cc5)c4)c4ccccc4-c4ccccc43)ccc2OC)cc1
InChIInChI=1S/C49H40O5/c1-4-52-38-25-19-33(20-26-38)42-31-36(23-29-46(42)51-3)49(44-17-11-9-15-40(44)41-16-10-12-18-45(41)49)37-24-30-47(54-48(50)35-13-7-6-8-14-35)43(32-37)34-21-27-39(28-22-34)53-5-2/h6-32H,4-5H2,1-3H3
InChIKeyFUOYLMUIKHUEAG-UHFFFAOYSA-N
MW708.85 g/mol
LogP11.41
Rot. Bonds11

About [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate

[2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate (PubChem CID 58752865) has the molecular formula C49H40O5 and a molecular weight of 708.85 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate
PubChem CID58752865
Molecular FormulaC49H40O5
Molecular Weight708.85 g/mol
Exact Mass708.29
IUPAC Name[2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate
SMILESCCOc1ccc(-c2cc(C3(c4ccc(OC(=O)c5ccccc5)c(-c5ccc(OCC)cc5)c4)c4ccccc4-c4ccccc43)ccc2OC)cc1
InChIInChI=1S/C49H40O5/c1-4-52-38-25-19-33(20-26-38)42-31-36(23-29-46(42)51-3)49(44-17-11-9-15-40(44)41-16-10-12-18-45(41)49)37-24-30-47(54-48(50)35-13-7-6-8-14-35)43(32-37)34-21-27-39(28-22-34)53-5-2/h6-32H,4-5H2,1-3H3
InChIKeyFUOYLMUIKHUEAG-UHFFFAOYSA-N
XLogP11.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate?
The IUPAC name of [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate (CID 58752865) is [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate is CCOc1ccc(-c2cc(C3(c4ccc(OC(=O)c5ccccc5)c(-c5ccc(OCC)cc5)c4)c4ccccc4-c4ccccc43)ccc2OC)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate?
The InChIKey is FUOYLMUIKHUEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40O5/c1-4-52-38-25-19-33(20-26-38)42-31-36(23-29-46(42)51-3)49(44-17-11-9-15-40(44)41-16-10-12-18-45(41)49)37-24-30-47(54-48(50)35-13-7-6-8-14-35)43(32-37)34-21-27-39(28-22-34)53-5-2/h6-32H,4-5H2,1-3H3.
What are the key properties of [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate?
[2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate has a molecular weight of 708.85 g/mol, XLogP of 11.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-4-[9-[3-(4-ethoxyphenyl)-4-methoxyphenyl]fluoren-9-yl]phenyl] benzoate is sourced from PubChem (CID 58752865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).