(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H14INO3 — CID 7463996

IUPAC(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H14INO3/c1-10-8-11(17)6-7-12(10)18-16(19)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15H,9H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyYMVSQXAXRSCRCD-HNNXBMFYSA-N
MW395.20 g/mol
LogP3.38
Rot. Bonds2

About (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7463996) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7463996
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Name(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(I)ccc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H14INO3/c1-10-8-11(17)6-7-12(10)18-16(19)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15H,9H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyYMVSQXAXRSCRCD-HNNXBMFYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.38
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

N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
N-(8-methylquinolin-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51065829
N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
N-(2-fluoro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64788239
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51186150

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7463996) is (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(I)ccc1NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YMVSQXAXRSCRCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14INO3/c1-10-8-11(17)6-7-12(10)18-16(19)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15H,9H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 395.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7463996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).