[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate

C39H34O4 — CID 58943091

IUPAC[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
SMILESCOc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc(C(C)=O)cc4)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C39H34O4/c1-23-19-30(20-24(2)36(23)42-6)39(34-13-9-7-11-32(34)33-12-8-10-14-35(33)39)31-21-25(3)37(26(4)22-31)43-38(41)29-17-15-28(16-18-29)27(5)40/h7-22H,1-6H3
InChIKeyMCNHVNFASRYYOY-UHFFFAOYSA-N
MW566.70 g/mol
LogP8.71
Rot. Bonds6

About [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate

[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate (PubChem CID 58943091) has the molecular formula C39H34O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate.

Molecular Properties

Compound Name[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
PubChem CID58943091
Molecular FormulaC39H34O4
Molecular Weight566.70 g/mol
Exact Mass566.25
IUPAC Name[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
SMILESCOc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc(C(C)=O)cc4)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C39H34O4/c1-23-19-30(20-24(2)36(23)42-6)39(34-13-9-7-11-32(34)33-12-8-10-14-35(33)39)31-21-25(3)37(26(4)22-31)43-38(41)29-17-15-28(16-18-29)27(5)40/h7-22H,1-6H3
InChIKeyMCNHVNFASRYYOY-UHFFFAOYSA-N
XLogP8.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate?
The IUPAC name of [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate (CID 58943091) is [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate.
What is the SMILES notation for [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate?
The canonical SMILES for [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate is COc1c(C)cc(C2(c3cc(C)c(OC(=O)c4ccc(C(C)=O)cc4)c(C)c3)c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate?
The InChIKey is MCNHVNFASRYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O4/c1-23-19-30(20-24(2)36(23)42-6)39(34-13-9-7-11-32(34)33-12-8-10-14-35(33)39)31-21-25(3)37(26(4)22-31)43-38(41)29-17-15-28(16-18-29)27(5)40/h7-22H,1-6H3.
What are the key properties of [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate?
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate has a molecular weight of 566.70 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate is sourced from PubChem (CID 58943091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).