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

C33H24O3 — CID 21349038

IUPAC[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H24O3/c1-35-26-19-15-24(16-20-26)33(30-13-7-5-11-28(30)29-12-6-8-14-31(29)33)25-17-21-27(22-18-25)36-32(34)23-9-3-2-4-10-23/h2-22H,1H3
InChIKeyBYLCHAHMQYAQMA-UHFFFAOYSA-N
MW468.55 g/mol
LogP7.28
Rot. Bonds5

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

[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate (PubChem CID 21349038) has the molecular formula C33H24O3 and a molecular weight of 468.55 g/mol. Its IUPAC name is [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
PubChem CID21349038
Molecular FormulaC33H24O3
Molecular Weight468.55 g/mol
Exact Mass468.17
IUPAC Name[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H24O3/c1-35-26-19-15-24(16-20-26)33(30-13-7-5-11-28(30)29-12-6-8-14-31(29)33)25-17-21-27(22-18-25)36-32(34)23-9-3-2-4-10-23/h2-22H,1H3
InChIKeyBYLCHAHMQYAQMA-UHFFFAOYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 57.28
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-methoxyphenyl)fluoren-9-yl]phenyl] benzoate?
The IUPAC name of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate (CID 21349038) is [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate.
What is the SMILES notation for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate?
The canonical SMILES for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate is COc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate?
The InChIKey is BYLCHAHMQYAQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O3/c1-35-26-19-15-24(16-20-26)33(30-13-7-5-11-28(30)29-12-6-8-14-31(29)33)25-17-21-27(22-18-25)36-32(34)23-9-3-2-4-10-23/h2-22H,1H3.
What are the key properties of [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate?
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate has a molecular weight of 468.55 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate is sourced from PubChem (CID 21349038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).