N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H14INO4 — CID 8777302

IUPACN-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(I)cc2)cc2c1OCCO2
InChIInChI=1S/C16H14INO4/c1-20-13-8-10(9-14-15(13)22-7-6-21-14)16(19)18-12-4-2-11(17)3-5-12/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyQEBAURWFADGLMK-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.32
Rot. Bonds3

About N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 8777302) has the molecular formula C16H14INO4 and a molecular weight of 411.20 g/mol. Its IUPAC name is N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID8777302
Molecular FormulaC16H14INO4
Molecular Weight411.20 g/mol
Exact Mass411.00
IUPAC NameN-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(I)cc2)cc2c1OCCO2
InChIInChI=1S/C16H14INO4/c1-20-13-8-10(9-14-15(13)22-7-6-21-14)16(19)18-12-4-2-11(17)3-5-12/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyQEBAURWFADGLMK-UHFFFAOYSA-N
XLogP3.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamoylphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777323
5-methoxy-N-(4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39460731
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55664628
N-(5-chloro-2-methoxyphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777203
5-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24647231
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17481972
5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9040810
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 25468464
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 8777302) is N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2ccc(I)cc2)cc2c1OCCO2.
What is the InChIKey of N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QEBAURWFADGLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4/c1-20-13-8-10(9-14-15(13)22-7-6-21-14)16(19)18-12-4-2-11(17)3-5-12/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 411.20 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 8777302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).