4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide

C16H13ClINO3 — CID 55684888

IUPAC4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(Cl)c(I)c1
InChIInChI=1S/C16H13ClINO3/c17-12-6-5-10(7-13(12)18)16(20)19-8-11-9-21-14-3-1-2-4-15(14)22-11/h1-7,11H,8-9H2,(H,19,20)
InChIKeyQYRXKNQNNZDVHN-UHFFFAOYSA-N
MW429.64 g/mol
LogP3.51
Rot. Bonds3

About 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide (PubChem CID 55684888) has the molecular formula C16H13ClINO3 and a molecular weight of 429.64 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
PubChem CID55684888
Molecular FormulaC16H13ClINO3
Molecular Weight429.64 g/mol
Exact Mass428.96
IUPAC Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(Cl)c(I)c1
InChIInChI=1S/C16H13ClINO3/c17-12-6-5-10(7-13(12)18)16(20)19-8-11-9-21-14-3-1-2-4-15(14)22-11/h1-7,11H,8-9H2,(H,19,20)
InChIKeyQYRXKNQNNZDVHN-UHFFFAOYSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxybenzamide
CID 100583600
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 33250640
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide (CID 55684888) is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide is O=C(NCC1COc2ccccc2O1)c1ccc(Cl)c(I)c1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide?
The InChIKey is QYRXKNQNNZDVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO3/c17-12-6-5-10(7-13(12)18)16(20)19-8-11-9-21-14-3-1-2-4-15(14)22-11/h1-7,11H,8-9H2,(H,19,20).
What are the key properties of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide?
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide has a molecular weight of 429.64 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide is sourced from PubChem (CID 55684888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).