4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid

C19H24ClNO5 — CID 120542025

IUPAC4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3ccccc3Cl)CCOCC2)CCOCC1
InChIInChI=1S/C19H24ClNO5/c20-15-4-2-1-3-14(15)19(7-11-26-12-8-19)16(22)21-13-18(17(23)24)5-9-25-10-6-18/h1-4H,5-13H2,(H,21,22)(H,23,24)
InChIKeyCJMYPWNEAFGOEY-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.39
Rot. Bonds5

About 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542025) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542025
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3ccccc3Cl)CCOCC2)CCOCC1
InChIInChI=1S/C19H24ClNO5/c20-15-4-2-1-3-14(15)19(7-11-26-12-8-19)16(22)21-13-18(17(23)24)5-9-25-10-6-18/h1-4H,5-13H2,(H,21,22)(H,23,24)
InChIKeyCJMYPWNEAFGOEY-UHFFFAOYSA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242729
4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542936
N-(2-amino-2-methylpropyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119628865
1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544882
(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119238677
4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541780
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
CID 120541875
N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
CID 86897484
4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 122108588
N-(2-amino-1-cyclopropylethyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119615938
4-[[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542776
1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544305

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542025) is 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(O)C1(CNC(=O)C2(c3ccccc3Cl)CCOCC2)CCOCC1.
What is the InChIKey of 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is CJMYPWNEAFGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO5/c20-15-4-2-1-3-14(15)19(7-11-26-12-8-19)16(22)21-13-18(17(23)24)5-9-25-10-6-18/h1-4H,5-13H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 381.86 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).