(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate

C23H19IO6 — CID 163695863

IUPAC(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
SMILESO=C(OCC(O)CI)c1cccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c1
InChIInChI=1S/C23H19IO6/c24-11-17(27)12-29-23(28)14-3-1-2-13(8-14)22-18-6-4-15(25)9-20(18)30-21-10-16(26)5-7-19(21)22/h1-10,17,22,25-27H,11-12H2
InChIKeyJWWWNAORADNMJO-UHFFFAOYSA-N
MW518.30 g/mol
LogP4.34
Rot. Bonds5

About (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate

(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate (PubChem CID 163695863) has the molecular formula C23H19IO6 and a molecular weight of 518.30 g/mol. Its IUPAC name is (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate.

Molecular Properties

Compound Name(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
PubChem CID163695863
Molecular FormulaC23H19IO6
Molecular Weight518.30 g/mol
Exact Mass518.02
IUPAC Name(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
SMILESO=C(OCC(O)CI)c1cccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c1
InChIInChI=1S/C23H19IO6/c24-11-17(27)12-29-23(28)14-3-1-2-13(8-14)22-18-6-4-15(25)9-20(18)30-21-10-16(26)5-7-19(21)22/h1-10,17,22,25-27H,11-12H2
InChIKeyJWWWNAORADNMJO-UHFFFAOYSA-N
XLogP4.34
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.30
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoate
CID 70946656
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate
CID 59141356
ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate
CID 172907473
2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
9-amino-9H-xanthen-3-ol
CID 10443193
methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
CID 121301307
5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 90751476
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 23678816
ethyl 2-amino-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carboxylate
CID 3326186
ethyl 7-hydroxy-2-methyl-4-quinolin-3-yl-4H-chromene-3-carboxylate
CID 143807462

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The IUPAC name of (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate (CID 163695863) is (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate.
What is the SMILES notation for (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The canonical SMILES for (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate is O=C(OCC(O)CI)c1cccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c1.
What is the InChIKey of (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The InChIKey is JWWWNAORADNMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IO6/c24-11-17(27)12-29-23(28)14-3-1-2-13(8-14)22-18-6-4-15(25)9-20(18)30-21-10-16(26)5-7-19(21)22/h1-10,17,22,25-27H,11-12H2.
What are the key properties of (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate has a molecular weight of 518.30 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate is sourced from PubChem (CID 163695863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).