6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one

C13H15ClO4 — CID 171894531

IUPAC6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(C(O)C(O)CCCl)cc21
InChIInChI=1S/C13H15ClO4/c14-5-3-11(16)13(17)8-1-2-12-9(7-8)10(15)4-6-18-12/h1-2,7,11,13,16-17H,3-6H2
InChIKeyNFHXXBJJYHZJIK-UHFFFAOYSA-N
MW270.71 g/mol
LogP1.67
Rot. Bonds4

About 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one

6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one (PubChem CID 171894531) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one
PubChem CID171894531
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2ccc(C(O)C(O)CCCl)cc21
InChIInChI=1S/C13H15ClO4/c14-5-3-11(16)13(17)8-1-2-12-9(7-8)10(15)4-6-18-12/h1-2,7,11,13,16-17H,3-6H2
InChIKeyNFHXXBJJYHZJIK-UHFFFAOYSA-N
XLogP1.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile
CID 171870961
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol
CID 171890368
4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
CID 171894537
6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171881450
6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
CID 163987759
6-iodo-2,3-dihydrochromen-4-one
CID 3580262
(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
CID 57156379
6-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57099381
1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 103454434
1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820027
methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate
CID 171864790

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one (CID 171894531) is 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one is O=C1CCOc2ccc(C(O)C(O)CCCl)cc21.
What is the InChIKey of 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one?
The InChIKey is NFHXXBJJYHZJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c14-5-3-11(16)13(17)8-1-2-12-9(7-8)10(15)4-6-18-12/h1-2,7,11,13,16-17H,3-6H2.
What are the key properties of 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one?
6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one has a molecular weight of 270.71 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 171894531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).