2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

C20H18INO2 — CID 90576877

IUPAC2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccccc1I
InChIInChI=1S/C20H18INO2/c1-2-9-16-10-3-6-13-19(16)24-15-8-7-14-22-20(23)17-11-4-5-12-18(17)21/h2-6,10-13H,1,9,14-15H2,(H,22,23)
InChIKeyGLEWWVRCAFAVAA-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.83
Rot. Bonds6

About 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 90576877) has the molecular formula C20H18INO2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID90576877
Molecular FormulaC20H18INO2
Molecular Weight431.27 g/mol
Exact Mass431.04
IUPAC Name2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccccc1I
InChIInChI=1S/C20H18INO2/c1-2-9-16-10-3-6-13-19(16)24-15-8-7-14-22-20(23)17-11-4-5-12-18(17)21/h2-6,10-13H,1,9,14-15H2,(H,22,23)
InChIKeyGLEWWVRCAFAVAA-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885
1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576778
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576956

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 90576877) is 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is GLEWWVRCAFAVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18INO2/c1-2-9-16-10-3-6-13-19(16)24-15-8-7-14-22-20(23)17-11-4-5-12-18(17)21/h2-6,10-13H,1,9,14-15H2,(H,22,23).
What are the key properties of 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide has a molecular weight of 431.27 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90576877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).