N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

C16H16INO2 — CID 1308834

IUPACN-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)Nc1ccc(I)cc1)CCCC2
InChIInChI=1S/C16H16INO2/c1-10-15(13-4-2-3-5-14(13)20-10)16(19)18-12-8-6-11(17)7-9-12/h6-9H,2-5H2,1H3,(H,18,19)
InChIKeyKZBSJYFBBOZXKT-UHFFFAOYSA-N
MW381.21 g/mol
LogP4.32
Rot. Bonds2

About N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (PubChem CID 1308834) has the molecular formula C16H16INO2 and a molecular weight of 381.21 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
PubChem CID1308834
Molecular FormulaC16H16INO2
Molecular Weight381.21 g/mol
Exact Mass381.02
IUPAC NameN-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)Nc1ccc(I)cc1)CCCC2
InChIInChI=1S/C16H16INO2/c1-10-15(13-4-2-3-5-14(13)20-10)16(19)18-12-8-6-11(17)7-9-12/h6-9H,2-5H2,1H3,(H,18,19)
InChIKeyKZBSJYFBBOZXKT-UHFFFAOYSA-N
XLogP4.32
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide (CID 1308834) is N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)Nc1ccc(I)cc1)CCCC2.
What is the InChIKey of N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
The InChIKey is KZBSJYFBBOZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO2/c1-10-15(13-4-2-3-5-14(13)20-10)16(19)18-12-8-6-11(17)7-9-12/h6-9H,2-5H2,1H3,(H,18,19).
What are the key properties of N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide?
N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide has a molecular weight of 381.21 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 1308834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).