[4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate

C31H26O4 — CID 139971922

IUPAC[4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C31H26O4/c1-19-17-23(13-15-29(19)34-21(3)32)31(24-14-16-30(20(2)18-24)35-22(4)33)27-11-7-5-9-25(27)26-10-6-8-12-28(26)31/h5-18H,1-4H3
InChIKeyNLBLBGKROVGXPX-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.52
Rot. Bonds4

About [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate

[4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate (PubChem CID 139971922) has the molecular formula C31H26O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate
PubChem CID139971922
Molecular FormulaC31H26O4
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name[4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)c(C)c3)c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C31H26O4/c1-19-17-23(13-15-29(19)34-21(3)32)31(24-14-16-30(20(2)18-24)35-22(4)33)27-11-7-5-9-25(27)26-10-6-8-12-28(26)31/h5-18H,1-4H3
InChIKeyNLBLBGKROVGXPX-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.52
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-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate?
The IUPAC name of [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate (CID 139971922) is [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate is CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)c(C)c3)c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate?
The InChIKey is NLBLBGKROVGXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O4/c1-19-17-23(13-15-29(19)34-21(3)32)31(24-14-16-30(20(2)18-24)35-22(4)33)27-11-7-5-9-25(27)26-10-6-8-12-28(26)31/h5-18H,1-4H3.
What are the key properties of [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate?
[4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate has a molecular weight of 462.55 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-acetyloxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] acetate is sourced from PubChem (CID 139971922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).