2-(3-chloro-2-hydroxypropoxy)xanthen-9-one

C16H13ClO4 — CID 10638254

IUPAC2-(3-chloro-2-hydroxypropoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(OCC(O)CCl)cc12
InChIInChI=1S/C16H13ClO4/c17-8-10(18)9-20-11-5-6-15-13(7-11)16(19)12-3-1-2-4-14(12)21-15/h1-7,10,18H,8-9H2
InChIKeyCKXYMXWGJIPQQO-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.92
Rot. Bonds4

About 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one

2-(3-chloro-2-hydroxypropoxy)xanthen-9-one (PubChem CID 10638254) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one.

Molecular Properties

Compound Name2-(3-chloro-2-hydroxypropoxy)xanthen-9-one
PubChem CID10638254
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-(3-chloro-2-hydroxypropoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(OCC(O)CCl)cc12
InChIInChI=1S/C16H13ClO4/c17-8-10(18)9-20-11-5-6-15-13(7-11)16(19)12-3-1-2-4-14(12)21-15/h1-7,10,18H,8-9H2
InChIKeyCKXYMXWGJIPQQO-UHFFFAOYSA-N
XLogP2.92
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyxanthen-9-one
CID 14150405
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one
CID 53305863
[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride
CID 11025597
(2S)-1-dibenzofuran-2-yloxy-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7745763
1-dibenzofuran-2-yloxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3258806
N-benzyl-N-[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]benzenesulfonamide
CID 2356362
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-dibenzofuran-2-yloxypropan-2-ol
CID 30732583
3-(3-iodopropoxy)xanthen-9-one
CID 10643472
N-benzyl-4-chloro-N-[(2R)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]benzenesulfonamide
CID 2368717
N-benzyl-4-chloro-N-[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]benzenesulfonamide
CID 2368715
N-benzyl-N-(3-dibenzofuran-2-yloxy-2-hydroxypropyl)furan-2-carboxamide
CID 5093401

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one?
The IUPAC name of 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one (CID 10638254) is 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one.
What is the SMILES notation for 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one?
The canonical SMILES for 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one is O=c1c2ccccc2oc2ccc(OCC(O)CCl)cc12.
What is the InChIKey of 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one?
The InChIKey is CKXYMXWGJIPQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c17-8-10(18)9-20-11-5-6-15-13(7-11)16(19)12-3-1-2-4-14(12)21-15/h1-7,10,18H,8-9H2.
What are the key properties of 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one?
2-(3-chloro-2-hydroxypropoxy)xanthen-9-one has a molecular weight of 304.73 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-hydroxypropoxy)xanthen-9-one is sourced from PubChem (CID 10638254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).