N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide

C19H18ClNO — CID 56924958

IUPACN-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO/c1-14(21-15(2)22)13-18-7-5-16(6-8-18)3-4-17-9-11-19(20)12-10-17/h5-12,14H,13H2,1-2H3,(H,21,22)
InChIKeyRCVNFKCLWCVLNR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.81
Rot. Bonds3

About N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 56924958) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID56924958
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC NameN-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO/c1-14(21-15(2)22)13-18-7-5-16(6-8-18)3-4-17-9-11-19(20)12-10-17/h5-12,14H,13H2,1-2H3,(H,21,22)
InChIKeyRCVNFKCLWCVLNR-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide (CID 56924958) is N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is RCVNFKCLWCVLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-14(21-15(2)22)13-18-7-5-16(6-8-18)3-4-17-9-11-19(20)12-10-17/h5-12,14H,13H2,1-2H3,(H,21,22).
What are the key properties of N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 311.81 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 56924958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).