4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide

C21H20ClNO3 — CID 90575120

IUPAC4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
SMILESCc1ccccc1OCC#CCNC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO3/c1-16-6-2-3-7-20(16)26-15-5-4-14-23-21(25)13-12-19(24)17-8-10-18(22)11-9-17/h2-3,6-11H,12-15H2,1H3,(H,23,25)
InChIKeyXPBJWKVCFYATQO-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.81
Rot. Bonds7

About 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide (PubChem CID 90575120) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
PubChem CID90575120
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
SMILESCc1ccccc1OCC#CCNC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO3/c1-16-6-2-3-7-20(16)26-15-5-4-14-23-21(25)13-12-19(24)17-8-10-18(22)11-9-17/h2-3,6-11H,12-15H2,1H3,(H,23,25)
InChIKeyXPBJWKVCFYATQO-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90575087
4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90549144
N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
CID 90575257
2-ethoxy-N-[4-(2-methylphenoxy)but-2-ynyl]acetamide
CID 90575160
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575362
4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370
4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
CID 90549694
2-(4-chlorophenoxy)-N-(4-naphthalen-1-yloxybut-2-ynyl)acetamide
CID 90578113

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide (CID 90575120) is 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide is Cc1ccccc1OCC#CCNC(=O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide?
The InChIKey is XPBJWKVCFYATQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-16-6-2-3-7-20(16)26-15-5-4-14-23-21(25)13-12-19(24)17-8-10-18(22)11-9-17/h2-3,6-11H,12-15H2,1H3,(H,23,25).
What are the key properties of 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide?
4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide has a molecular weight of 369.85 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide is sourced from PubChem (CID 90575120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).