[12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate

C24H14F6O4 — CID 11049111

IUPAC[12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate
SMILESCC(=O)Oc1c2cc(C(F)(F)F)c(C(F)(F)F)cc2c(OC(C)=O)c2cc3ccccc3cc12
InChIInChI=1S/C24H14F6O4/c1-11(31)33-21-15-7-13-5-3-4-6-14(13)8-16(15)22(34-12(2)32)18-10-20(24(28,29)30)19(9-17(18)21)23(25,26)27/h3-10H,1-2H3
InChIKeyJLNBUCYYFXVRIJ-UHFFFAOYSA-N
MW480.36 g/mol
LogP7.03
Rot. Bonds2

About [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate

[12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate (PubChem CID 11049111) has the molecular formula C24H14F6O4 and a molecular weight of 480.36 g/mol. Its IUPAC name is [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate.

Molecular Properties

Compound Name[12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate
PubChem CID11049111
Molecular FormulaC24H14F6O4
Molecular Weight480.36 g/mol
Exact Mass480.08
IUPAC Name[12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate
SMILESCC(=O)Oc1c2cc(C(F)(F)F)c(C(F)(F)F)cc2c(OC(C)=O)c2cc3ccccc3cc12
InChIInChI=1S/C24H14F6O4/c1-11(31)33-21-15-7-13-5-3-4-6-14(13)8-16(15)22(34-12(2)32)18-10-20(24(28,29)30)19(9-17(18)21)23(25,26)27/h3-10H,1-2H3
InChIKeyJLNBUCYYFXVRIJ-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 57.03
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'}

Analyze [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate?
The IUPAC name of [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate (CID 11049111) is [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate.
What is the SMILES notation for [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate?
The canonical SMILES for [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate is CC(=O)Oc1c2cc(C(F)(F)F)c(C(F)(F)F)cc2c(OC(C)=O)c2cc3ccccc3cc12.
What is the InChIKey of [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate?
The InChIKey is JLNBUCYYFXVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6O4/c1-11(31)33-21-15-7-13-5-3-4-6-14(13)8-16(15)22(34-12(2)32)18-10-20(24(28,29)30)19(9-17(18)21)23(25,26)27/h3-10H,1-2H3.
What are the key properties of [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate?
[12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate has a molecular weight of 480.36 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [12-acetyloxy-2,3-bis(trifluoromethyl)tetracen-5-yl] acetate is sourced from PubChem (CID 11049111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).