2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid

C27H24F2N2O3 — CID 126598703

IUPAC2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid
SMILESCC1(N2CC(F)C2)C=CC2=C(c3ccccc3C(=O)O)c3ccc(N4CC(F)C4)cc3OC2=C1
InChIInChI=1S/C27H24F2N2O3/c1-27(31-14-17(29)15-31)9-8-22-24(11-27)34-23-10-18(30-12-16(28)13-30)6-7-21(23)25(22)19-4-2-3-5-20(19)26(32)33/h2-11,16-17H,12-15H2,1H3,(H,32,33)
InChIKeyYLCFDUYPAQTXKZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.60
Rot. Bonds4

About 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid

2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid (PubChem CID 126598703) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid
PubChem CID126598703
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid
SMILESCC1(N2CC(F)C2)C=CC2=C(c3ccccc3C(=O)O)c3ccc(N4CC(F)C4)cc3OC2=C1
InChIInChI=1S/C27H24F2N2O3/c1-27(31-14-17(29)15-31)9-8-22-24(11-27)34-23-10-18(30-12-16(28)13-30)6-7-21(23)25(22)19-4-2-3-5-20(19)26(32)33/h2-11,16-17H,12-15H2,1H3,(H,32,33)
InChIKeyYLCFDUYPAQTXKZ-UHFFFAOYSA-N
XLogP4.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
CID 58445900
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
CID 132551994
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
carbon dioxide;2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate;methane
CID 157240604
3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide
CID 167484582
2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 91343902
2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid
CID 166026328
6-[(3R)-3-fluoroazepan-1-yl]quinoline-4-carboxylic acid
CID 164532604
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657
2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid
CID 79695040
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 116808545

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid (CID 126598703) is 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid is CC1(N2CC(F)C2)C=CC2=C(c3ccccc3C(=O)O)c3ccc(N4CC(F)C4)cc3OC2=C1.
What is the InChIKey of 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid?
The InChIKey is YLCFDUYPAQTXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-27(31-14-17(29)15-31)9-8-22-24(11-27)34-23-10-18(30-12-16(28)13-30)6-7-21(23)25(22)19-4-2-3-5-20(19)26(32)33/h2-11,16-17H,12-15H2,1H3,(H,32,33).
What are the key properties of 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid?
2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid has a molecular weight of 462.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid is sourced from PubChem (CID 126598703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).