N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide

C25H22ClNO2 — CID 90574890

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)NCC#CCOc1ccccc1Cl
InChIInChI=1S/C25H22ClNO2/c26-23-15-7-8-16-24(23)29-18-10-9-17-27-25(28)19-22(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-8,11-16,22H,17-19H2,(H,27,28)
InChIKeyAHNNWNMTWYQUHZ-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.06
Rot. Bonds7

About N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide (PubChem CID 90574890) has the molecular formula C25H22ClNO2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
PubChem CID90574890
Molecular FormulaC25H22ClNO2
Molecular Weight403.91 g/mol
Exact Mass403.13
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)NCC#CCOc1ccccc1Cl
InChIInChI=1S/C25H22ClNO2/c26-23-15-7-8-16-24(23)29-18-10-9-17-27-25(28)19-22(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-8,11-16,22H,17-19H2,(H,27,28)
InChIKeyAHNNWNMTWYQUHZ-UHFFFAOYSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.06
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

N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
CID 90574886
N-(4-naphthalen-1-yloxybut-2-ynyl)-3,3-diphenylpropanamide
CID 121131597
1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
CID 90575002
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
3,3-diphenyl-N-prop-2-ynylpropanamide
CID 30600997
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
2-(2-chlorophenoxy)-N-(1-phenylethyl)acetamide
CID 2787215
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide (CID 90574890) is N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide is O=C(CC(c1ccccc1)c1ccccc1)NCC#CCOc1ccccc1Cl.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
The InChIKey is AHNNWNMTWYQUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO2/c26-23-15-7-8-16-24(23)29-18-10-9-17-27-25(28)19-22(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-8,11-16,22H,17-19H2,(H,27,28).
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide has a molecular weight of 403.91 g/mol, XLogP of 5.06, 7 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]-3,3-diphenylpropanamide is sourced from PubChem (CID 90574890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).