N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide

C16H12INO — CID 114257133

IUPACN-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide
SMILESCc1ccc(NC(=O)C#Cc2ccccc2)cc1I
InChIInChI=1S/C16H12INO/c1-12-7-9-14(11-15(12)17)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,1H3,(H,18,19)
InChIKeyYWVLPIKNWIZMTB-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.59
Rot. Bonds1

About N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide

N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide (PubChem CID 114257133) has the molecular formula C16H12INO and a molecular weight of 361.18 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide
PubChem CID114257133
Molecular FormulaC16H12INO
Molecular Weight361.18 g/mol
Exact Mass361.00
IUPAC NameN-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide
SMILESCc1ccc(NC(=O)C#Cc2ccccc2)cc1I
InChIInChI=1S/C16H12INO/c1-12-7-9-14(11-15(12)17)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,1H3,(H,18,19)
InChIKeyYWVLPIKNWIZMTB-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide (CID 114257133) is N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide is Cc1ccc(NC(=O)C#Cc2ccccc2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide?
The InChIKey is YWVLPIKNWIZMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO/c1-12-7-9-14(11-15(12)17)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,1H3,(H,18,19).
What are the key properties of N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide?
N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide has a molecular weight of 361.18 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide is sourced from PubChem (CID 114257133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).