4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

C22H28ClNO6 — CID 90976228

IUPAC4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
SMILESCCc1ccc(C(N)(O)c2cc(C3C(O)C(O)C(O)C(CO)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H28ClNO6/c1-2-11-3-6-13(7-4-11)22(24,30)15-9-12(5-8-16(15)23)17-18(26)14(10-25)19(27)21(29)20(17)28/h3-9,14,17-21,25-30H,2,10,24H2,1H3
InChIKeyKTKFOJXNJBWGTM-UHFFFAOYSA-N
MW437.92 g/mol
LogP0.20
Rot. Bonds5

About 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol (PubChem CID 90976228) has the molecular formula C22H28ClNO6 and a molecular weight of 437.92 g/mol. Its IUPAC name is 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
PubChem CID90976228
Molecular FormulaC22H28ClNO6
Molecular Weight437.92 g/mol
Exact Mass437.16
IUPAC Name4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
SMILESCCc1ccc(C(N)(O)c2cc(C3C(O)C(O)C(O)C(CO)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H28ClNO6/c1-2-11-3-6-13(7-4-11)22(24,30)15-9-12(5-8-16(15)23)17-18(26)14(10-25)19(27)21(29)20(17)28/h3-9,14,17-21,25-30H,2,10,24H2,1H3
InChIKeyKTKFOJXNJBWGTM-UHFFFAOYSA-N
XLogP0.20
TPSA147.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 50.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The IUPAC name of 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol (CID 90976228) is 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol.
What is the SMILES notation for 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The canonical SMILES for 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol is CCc1ccc(C(N)(O)c2cc(C3C(O)C(O)C(O)C(CO)C3O)ccc2Cl)cc1.
What is the InChIKey of 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
The InChIKey is KTKFOJXNJBWGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO6/c1-2-11-3-6-13(7-4-11)22(24,30)15-9-12(5-8-16(15)23)17-18(26)14(10-25)19(27)21(29)20(17)28/h3-9,14,17-21,25-30H,2,10,24H2,1H3.
What are the key properties of 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol?
4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol has a molecular weight of 437.92 g/mol, XLogP of 0.20, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[amino-(4-ethylphenyl)-hydroxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol is sourced from PubChem (CID 90976228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).