2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid

C21H19FO6 — CID 57032993

IUPAC2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid
SMILESCOc1ccc2c(F)c3cccc(CC(OC(C)=O)C(=O)O)c3c(OC)c2c1
InChIInChI=1S/C21H19FO6/c1-11(23)28-17(21(24)25)9-12-5-4-6-15-18(12)20(27-3)16-10-13(26-2)7-8-14(16)19(15)22/h4-8,10,17H,9H2,1-3H3,(H,24,25)
InChIKeyJTTCLRDZRNRDNC-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.71
Rot. Bonds6

About 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid

2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid (PubChem CID 57032993) has the molecular formula C21H19FO6 and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid
PubChem CID57032993
Molecular FormulaC21H19FO6
Molecular Weight386.38 g/mol
Exact Mass386.12
IUPAC Name2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid
SMILESCOc1ccc2c(F)c3cccc(CC(OC(C)=O)C(=O)O)c3c(OC)c2c1
InChIInChI=1S/C21H19FO6/c1-11(23)28-17(21(24)25)9-12-5-4-6-15-18(12)20(27-3)16-10-13(26-2)7-8-14(16)19(15)22/h4-8,10,17H,9H2,1-3H3,(H,24,25)
InChIKeyJTTCLRDZRNRDNC-UHFFFAOYSA-N
XLogP3.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid?
The IUPAC name of 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid (CID 57032993) is 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid.
What is the SMILES notation for 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid?
The canonical SMILES for 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid is COc1ccc2c(F)c3cccc(CC(OC(C)=O)C(=O)O)c3c(OC)c2c1.
What is the InChIKey of 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid?
The InChIKey is JTTCLRDZRNRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO6/c1-11(23)28-17(21(24)25)9-12-5-4-6-15-18(12)20(27-3)16-10-13(26-2)7-8-14(16)19(15)22/h4-8,10,17H,9H2,1-3H3,(H,24,25).
What are the key properties of 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid?
2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid has a molecular weight of 386.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-(10-fluoro-7,9-dimethoxyanthracen-1-yl)propanoic acid is sourced from PubChem (CID 57032993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).