3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid

C18H23NO6 — CID 120688779

IUPAC3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C18H23NO6/c1-2-10-25-14-5-3-13(4-6-14)15(20)7-8-16(21)19-18(17(22)23)9-11-24-12-18/h3-6H,2,7-12H2,1H3,(H,19,21)(H,22,23)
InChIKeyXWKQFPRFCWGNSV-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.80
Rot. Bonds9

About 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid

3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid (PubChem CID 120688779) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid
PubChem CID120688779
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)NC2(C(=O)O)CCOC2)cc1
InChIInChI=1S/C18H23NO6/c1-2-10-25-14-5-3-13(4-6-14)15(20)7-8-16(21)19-18(17(22)23)9-11-24-12-18/h3-6H,2,7-12H2,1H3,(H,19,21)(H,22,23)
InChIKeyXWKQFPRFCWGNSV-UHFFFAOYSA-N
XLogP1.80
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]oxolane-3-carboxylic acid
CID 120688787
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
3-[(4-prop-2-enoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 64889021
N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404
4-oxo-N-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)butanamide
CID 78774490
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688788
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
4-(4-methylphenyl)-4-oxo-N-(4-propoxyphenyl)butanamide
CID 110493382
N-(3-hydroxypropyl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78796002

Frequently Asked Questions

What is the IUPAC name of 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid (CID 120688779) is 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid is CCCOc1ccc(C(=O)CCC(=O)NC2(C(=O)O)CCOC2)cc1.
What is the InChIKey of 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is XWKQFPRFCWGNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-2-10-25-14-5-3-13(4-6-14)15(20)7-8-16(21)19-18(17(22)23)9-11-24-12-18/h3-6H,2,7-12H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid?
3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 120688779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).