3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide

C22H17Cl2NO4 — CID 41137844

IUPAC3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESO=C(Nc1cc2c(cc1[C@@H](O)c1ccc(Cl)cc1)OCCO2)c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2NO4/c23-15-6-4-13(5-7-15)21(26)17-11-19-20(29-9-8-28-19)12-18(17)25-22(27)14-2-1-3-16(24)10-14/h1-7,10-12,21,26H,8-9H2,(H,25,27)/t21-/m0/s1
InChIKeyQBXJGMOWEMQXHX-NRFANRHFSA-N
MW430.29 g/mol
LogP5.10
Rot. Bonds4

About 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide

3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (PubChem CID 41137844) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
PubChem CID41137844
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESO=C(Nc1cc2c(cc1[C@@H](O)c1ccc(Cl)cc1)OCCO2)c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2NO4/c23-15-6-4-13(5-7-15)21(26)17-11-19-20(29-9-8-28-19)12-18(17)25-22(27)14-2-1-3-16(24)10-14/h1-7,10-12,21,26H,8-9H2,(H,25,27)/t21-/m0/s1
InChIKeyQBXJGMOWEMQXHX-NRFANRHFSA-N
XLogP5.10
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The IUPAC name of 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (CID 41137844) is 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The canonical SMILES for 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is O=C(Nc1cc2c(cc1[C@@H](O)c1ccc(Cl)cc1)OCCO2)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The InChIKey is QBXJGMOWEMQXHX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c23-15-6-4-13(5-7-15)21(26)17-11-19-20(29-9-8-28-19)12-18(17)25-22(27)14-2-1-3-16(24)10-14/h1-7,10-12,21,26H,8-9H2,(H,25,27)/t21-/m0/s1.
What are the key properties of 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide has a molecular weight of 430.29 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[7-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is sourced from PubChem (CID 41137844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).