4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline

C22H19IN2O5 — CID 126484054

IUPAC4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline
SMILESCOc1ccc(C2COc3cc(CNc4ccc(I)cc4[N+](=O)[O-])ccc3O2)cc1
InChIInChI=1S/C22H19IN2O5/c1-28-17-6-3-15(4-7-17)22-13-29-21-10-14(2-9-20(21)30-22)12-24-18-8-5-16(23)11-19(18)25(26)27/h2-11,22,24H,12-13H2,1H3
InChIKeyWOAGBDXMYMYQAW-UHFFFAOYSA-N
MW518.31 g/mol
LogP5.33
Rot. Bonds6

About 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline

4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline (PubChem CID 126484054) has the molecular formula C22H19IN2O5 and a molecular weight of 518.31 g/mol. Its IUPAC name is 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline
PubChem CID126484054
Molecular FormulaC22H19IN2O5
Molecular Weight518.31 g/mol
Exact Mass518.03
IUPAC Name4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline
SMILESCOc1ccc(C2COc3cc(CNc4ccc(I)cc4[N+](=O)[O-])ccc3O2)cc1
InChIInChI=1S/C22H19IN2O5/c1-28-17-6-3-15(4-7-17)22-13-29-21-10-14(2-9-20(21)30-22)12-24-18-8-5-16(23)11-19(18)25(26)27/h2-11,22,24H,12-13H2,1H3
InChIKeyWOAGBDXMYMYQAW-UHFFFAOYSA-N
XLogP5.33
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.31
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine
CID 134943957
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline?
The IUPAC name of 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline (CID 126484054) is 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline?
The canonical SMILES for 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline is COc1ccc(C2COc3cc(CNc4ccc(I)cc4[N+](=O)[O-])ccc3O2)cc1.
What is the InChIKey of 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline?
The InChIKey is WOAGBDXMYMYQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O5/c1-28-17-6-3-15(4-7-17)22-13-29-21-10-14(2-9-20(21)30-22)12-24-18-8-5-16(23)11-19(18)25(26)27/h2-11,22,24H,12-13H2,1H3.
What are the key properties of 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline?
4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline has a molecular weight of 518.31 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline is sourced from PubChem (CID 126484054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).