4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide

C17H22ClNO4 — CID 110310297

IUPAC4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)NCC1(CO)CCOCC1
InChIInChI=1S/C17H22ClNO4/c18-14-3-1-13(2-4-14)15(21)5-6-16(22)19-11-17(12-20)7-9-23-10-8-17/h1-4,20H,5-12H2,(H,19,22)
InChIKeyUJDLMBDRDPXWHI-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.21
Rot. Bonds7

About 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide (PubChem CID 110310297) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide
PubChem CID110310297
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)NCC1(CO)CCOCC1
InChIInChI=1S/C17H22ClNO4/c18-14-3-1-13(2-4-14)15(21)5-6-16(22)19-11-17(12-20)7-9-23-10-8-17/h1-4,20H,5-12H2,(H,19,22)
InChIKeyUJDLMBDRDPXWHI-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide
CID 110631700
3-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylpentanamide
CID 110310285
4-(4-chlorophenyl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 111445612
N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26866780
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]acetamide
CID 110313875
3-bromo-4-chloro-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 110631720
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-oxo-4-phenylbutanamide
CID 47070990
3-(1,3-dioxoisoindol-2-yl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide
CID 110292740
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110631539
N-(2-aminoethyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119384394
6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
CID 167752625
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-phenoxyacetamide
CID 110292724

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide (CID 110310297) is 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)cc1)NCC1(CO)CCOCC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide?
The InChIKey is UJDLMBDRDPXWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c18-14-3-1-13(2-4-14)15(21)5-6-16(22)19-11-17(12-20)7-9-23-10-8-17/h1-4,20H,5-12H2,(H,19,22).
What are the key properties of 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide?
4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide has a molecular weight of 339.82 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 110310297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).