4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide

C20H18ClNO3 — CID 90549144

IUPAC4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
SMILESCOc1ccccc1C#CCNC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3/c1-25-19-7-3-2-5-16(19)6-4-14-22-20(24)13-12-18(23)15-8-10-17(21)11-9-15/h2-3,5,7-11H,12-14H2,1H3,(H,22,24)
InChIKeyWOPJTWOXBPCTOU-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.48
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide (PubChem CID 90549144) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
PubChem CID90549144
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
SMILESCOc1ccccc1C#CCNC(=O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3/c1-25-19-7-3-2-5-16(19)6-4-14-22-20(24)13-12-18(23)15-8-10-17(21)11-9-15/h2-3,5,7-11H,12-14H2,1H3,(H,22,24)
InChIKeyWOPJTWOXBPCTOU-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.48
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

4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
CID 90575120
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
CID 90553175
3,4-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549224
4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
CID 90549694
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]acetamide
CID 90549332
2-(4-fluorophenyl)sulfanyl-N-[3-(2-methoxyphenyl)prop-2-ynyl]acetamide
CID 90549331
2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549320
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90548026
4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
CID 51332500
3-methoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549199

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide (CID 90549144) is 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide is COc1ccccc1C#CCNC(=O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide?
The InChIKey is WOPJTWOXBPCTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-25-19-7-3-2-5-16(19)6-4-14-22-20(24)13-12-18(23)15-8-10-17(21)11-9-15/h2-3,5,7-11H,12-14H2,1H3,(H,22,24).
What are the key properties of 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide?
4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide has a molecular weight of 355.82 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide is sourced from PubChem (CID 90549144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).