N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide

C22H20INO5 — CID 132545358

IUPACN-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide
SMILESCOc1c(OC(C)C)ccc(C(=O)Nc2cccc3cc4c(cc23)OCO4)c1I
InChIInChI=1S/C22H20INO5/c1-12(2)29-17-8-7-14(20(23)21(17)26-3)22(25)24-16-6-4-5-13-9-18-19(10-15(13)16)28-11-27-18/h4-10,12H,11H2,1-3H3,(H,24,25)
InChIKeyCRBVQTNFLUGLAW-UHFFFAOYSA-N
MW505.31 g/mol
LogP5.22
Rot. Bonds5

About N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide

N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide (PubChem CID 132545358) has the molecular formula C22H20INO5 and a molecular weight of 505.31 g/mol. Its IUPAC name is N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide
PubChem CID132545358
Molecular FormulaC22H20INO5
Molecular Weight505.31 g/mol
Exact Mass505.04
IUPAC NameN-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide
SMILESCOc1c(OC(C)C)ccc(C(=O)Nc2cccc3cc4c(cc23)OCO4)c1I
InChIInChI=1S/C22H20INO5/c1-12(2)29-17-8-7-14(20(23)21(17)26-3)22(25)24-16-6-4-5-13-9-18-19(10-15(13)16)28-11-27-18/h4-10,12H,11H2,1-3H3,(H,24,25)
InChIKeyCRBVQTNFLUGLAW-UHFFFAOYSA-N
XLogP5.22
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.31
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-naphthalen-1-yl-4-propan-2-yloxybenzamide
CID 112762780
1-methoxy-N-(6-propyl-1,3-benzodioxol-5-yl)naphthalene-2-carboxamide
CID 1263849
N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 110699600
3-methoxy-N-[5-[(3-methoxynaphthalene-2-carbonyl)amino]naphthalen-1-yl]naphthalene-2-carboxamide
CID 5082580
2-[(benzo[f][1,3]benzodioxol-5-ylamino)methyl]-6-methoxyphenol
CID 24798894
2-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100925
3-[(2,3-dimethoxybenzoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196298
N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide
CID 90681775
3,4,5-trimethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 673819
7-methoxy-N-(2-propan-2-yloxyphenyl)-1-benzofuran-2-carboxamide
CID 53281729
N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113034521
3-(difluoromethyl)-1-methyl-N-(5-propan-2-yloxynaphthalen-1-yl)pyrazole-4-carboxamide
CID 162689526

Frequently Asked Questions

What is the IUPAC name of N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide?
The IUPAC name of N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide (CID 132545358) is N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide?
The canonical SMILES for N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide is COc1c(OC(C)C)ccc(C(=O)Nc2cccc3cc4c(cc23)OCO4)c1I.
What is the InChIKey of N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide?
The InChIKey is CRBVQTNFLUGLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20INO5/c1-12(2)29-17-8-7-14(20(23)21(17)26-3)22(25)24-16-6-4-5-13-9-18-19(10-15(13)16)28-11-27-18/h4-10,12H,11H2,1-3H3,(H,24,25).
What are the key properties of N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide?
N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide has a molecular weight of 505.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[f][1,3]benzodioxol-5-yl-2-iodo-3-methoxy-4-propan-2-yloxybenzamide is sourced from PubChem (CID 132545358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).