N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide

C24H20ClNO2 — CID 90574886

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
SMILESO=C(NCC#CCOc1ccccc1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20ClNO2/c25-21-15-7-8-16-22(21)28-18-10-9-17-26-24(27)23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23H,17-18H2,(H,26,27)
InChIKeyIDQYHFOEUMPTPU-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.67
Rot. Bonds6

About N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide

N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide (PubChem CID 90574886) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
PubChem CID90574886
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
SMILESO=C(NCC#CCOc1ccccc1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20ClNO2/c25-21-15-7-8-16-22(21)28-18-10-9-17-26-24(27)23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23H,17-18H2,(H,26,27)
InChIKeyIDQYHFOEUMPTPU-UHFFFAOYSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
CID 90575002
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90574890
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90574998
5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90574772
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743
N-[4-(2-chlorophenoxy)but-2-ynyl]cyclopropanesulfonamide
CID 90575051
2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide
CID 90574764
N-(4-naphthalen-1-yloxybut-2-ynyl)-3,3-diphenylpropanamide
CID 121131597

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide (CID 90574886) is N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide is O=C(NCC#CCOc1ccccc1Cl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide?
The InChIKey is IDQYHFOEUMPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO2/c25-21-15-7-8-16-22(21)28-18-10-9-17-26-24(27)23(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-16,23H,17-18H2,(H,26,27).
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide has a molecular weight of 389.88 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide is sourced from PubChem (CID 90574886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).