[12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate

C23H15F3O4 — CID 23042758

IUPAC[12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate
SMILESCC(=O)Oc1c2ccc(C(F)(F)F)cc2c(OC(C)=O)c2cc3ccccc3cc12
InChIInChI=1S/C23H15F3O4/c1-12(27)29-21-17-8-7-16(23(24,25)26)11-20(17)22(30-13(2)28)19-10-15-6-4-3-5-14(15)9-18(19)21/h3-11H,1-2H3
InChIKeyMIVMVULHPHNYFD-UHFFFAOYSA-N
MW412.36 g/mol
LogP6.02
Rot. Bonds2

About [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate

[12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate (PubChem CID 23042758) has the molecular formula C23H15F3O4 and a molecular weight of 412.36 g/mol. Its IUPAC name is [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate.

Molecular Properties

Compound Name[12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate
PubChem CID23042758
Molecular FormulaC23H15F3O4
Molecular Weight412.36 g/mol
Exact Mass412.09
IUPAC Name[12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate
SMILESCC(=O)Oc1c2ccc(C(F)(F)F)cc2c(OC(C)=O)c2cc3ccccc3cc12
InChIInChI=1S/C23H15F3O4/c1-12(27)29-21-17-8-7-16(23(24,25)26)11-20(17)22(30-13(2)28)19-10-15-6-4-3-5-14(15)9-18(19)21/h3-11H,1-2H3
InChIKeyMIVMVULHPHNYFD-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate?
The IUPAC name of [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate (CID 23042758) is [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate.
What is the SMILES notation for [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate?
The canonical SMILES for [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate is CC(=O)Oc1c2ccc(C(F)(F)F)cc2c(OC(C)=O)c2cc3ccccc3cc12.
What is the InChIKey of [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate?
The InChIKey is MIVMVULHPHNYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4/c1-12(27)29-21-17-8-7-16(23(24,25)26)11-20(17)22(30-13(2)28)19-10-15-6-4-3-5-14(15)9-18(19)21/h3-11H,1-2H3.
What are the key properties of [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate?
[12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate has a molecular weight of 412.36 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [12-acetyloxy-2-(trifluoromethyl)tetracen-5-yl] acetate is sourced from PubChem (CID 23042758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).