3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid

C23H16F2INO6 — CID 24966673

IUPAC3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)(F)CI)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21
InChIInChI=1S/C23H16F2INO6/c24-23(25,10-26)22(32)27-16-3-1-2-15(21(30)31)20(16)19-13-6-4-11(28)8-17(13)33-18-9-12(29)5-7-14(18)19/h1-9,17,28-29H,10H2,(H,27,32)(H,30,31)
InChIKeyBONPYWKYEFOSSB-UHFFFAOYSA-N
MW567.28 g/mol
LogP4.67
Rot. Bonds5

About 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid

3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid (PubChem CID 24966673) has the molecular formula C23H16F2INO6 and a molecular weight of 567.28 g/mol. Its IUPAC name is 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
PubChem CID24966673
Molecular FormulaC23H16F2INO6
Molecular Weight567.28 g/mol
Exact Mass567.00
IUPAC Name3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)(F)CI)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21
InChIInChI=1S/C23H16F2INO6/c24-23(25,10-26)22(32)27-16-3-1-2-15(21(30)31)20(16)19-13-6-4-11(28)8-17(13)33-18-9-12(29)5-7-14(18)19/h1-9,17,28-29H,10H2,(H,27,32)(H,30,31)
InChIKeyBONPYWKYEFOSSB-UHFFFAOYSA-N
XLogP4.67
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.28
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid 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 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
The IUPAC name of 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid (CID 24966673) is 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
The canonical SMILES for 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid is O=C(O)c1cccc(NC(=O)C(F)(F)CI)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21.
What is the InChIKey of 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
The InChIKey is BONPYWKYEFOSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2INO6/c24-23(25,10-26)22(32)27-16-3-1-2-15(21(30)31)20(16)19-13-6-4-11(28)8-17(13)33-18-9-12(29)5-7-14(18)19/h1-9,17,28-29H,10H2,(H,27,32)(H,30,31).
What are the key properties of 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid has a molecular weight of 567.28 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 24966673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).