4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

C30H24F4N2O4 — CID 140772586

IUPAC4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILESCC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)[O-])ccc2C(=O)O)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C30H24F4N2O4/c1-28(2)23-10-17(35-12-29(31,32)13-35)4-7-20(23)25(22-9-16(26(37)38)3-6-19(22)27(39)40)21-8-5-18(11-24(21)28)36-14-30(33,34)15-36/h3-11H,12-15H2,1-2H3,(H-,37,38,39,40)
InChIKeyMXMUXTJTQPOAJZ-UHFFFAOYSA-N
MW552.52 g/mol
LogP3.90
Rot. Bonds4

About 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (PubChem CID 140772586) has the molecular formula C30H24F4N2O4 and a molecular weight of 552.52 g/mol. Its IUPAC name is 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.

Molecular Properties

Compound Name4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
PubChem CID140772586
Molecular FormulaC30H24F4N2O4
Molecular Weight552.52 g/mol
Exact Mass552.17
IUPAC Name4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILESCC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)[O-])ccc2C(=O)O)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C30H24F4N2O4/c1-28(2)23-10-17(35-12-29(31,32)13-35)4-7-20(23)25(22-9-16(26(37)38)3-6-19(22)27(39)40)21-8-5-18(11-24(21)28)36-14-30(33,34)15-36/h3-11H,12-15H2,1-2H3,(H-,37,38,39,40)
InChIKeyMXMUXTJTQPOAJZ-UHFFFAOYSA-N
XLogP3.90
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The IUPAC name of 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (CID 140772586) is 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.
What is the SMILES notation for 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The canonical SMILES for 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is CC1(C)C2=CC(=[N+]3CC(F)(F)C3)C=CC2=C(c2cc(C(=O)[O-])ccc2C(=O)O)c2ccc(N3CC(F)(F)C3)cc21.
What is the InChIKey of 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The InChIKey is MXMUXTJTQPOAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N2O4/c1-28(2)23-10-17(35-12-29(31,32)13-35)4-7-20(23)25(22-9-16(26(37)38)3-6-19(22)27(39)40)21-8-5-18(11-24(21)28)36-14-30(33,34)15-36/h3-11H,12-15H2,1-2H3,(H-,37,38,39,40).
What are the key properties of 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate has a molecular weight of 552.52 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-3-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is sourced from PubChem (CID 140772586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).