3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol

C14H17Cl2NO3 — CID 163660314

IUPAC3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
SMILESCCNC(CO)C(O)(c1ccc2occc2c1)C(Cl)Cl
InChIInChI=1S/C14H17Cl2NO3/c1-2-17-12(8-18)14(19,13(15)16)10-3-4-11-9(7-10)5-6-20-11/h3-7,12-13,17-19H,2,8H2,1H3
InChIKeyITVCANLZULBOTJ-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.39
Rot. Bonds6

About 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol

3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol (PubChem CID 163660314) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
PubChem CID163660314
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
SMILESCCNC(CO)C(O)(c1ccc2occc2c1)C(Cl)Cl
InChIInChI=1S/C14H17Cl2NO3/c1-2-17-12(8-18)14(19,13(15)16)10-3-4-11-9(7-10)5-6-20-11/h3-7,12-13,17-19H,2,8H2,1H3
InChIKeyITVCANLZULBOTJ-UHFFFAOYSA-N
XLogP2.39
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol?
The IUPAC name of 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol (CID 163660314) is 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol?
The canonical SMILES for 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol is CCNC(CO)C(O)(c1ccc2occc2c1)C(Cl)Cl.
What is the InChIKey of 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol?
The InChIKey is ITVCANLZULBOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-2-17-12(8-18)14(19,13(15)16)10-3-4-11-9(7-10)5-6-20-11/h3-7,12-13,17-19H,2,8H2,1H3.
What are the key properties of 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol?
3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol has a molecular weight of 318.20 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol is sourced from PubChem (CID 163660314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).