4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid

C19H24ClNO5 — CID 120542936

IUPAC4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3cccc(Cl)c3)CCOCC2)CCOCC1
InChIInChI=1S/C19H24ClNO5/c20-15-3-1-2-14(12-15)19(6-10-26-11-7-19)16(22)21-13-18(17(23)24)4-8-25-9-5-18/h1-3,12H,4-11,13H2,(H,21,22)(H,23,24)
InChIKeyHZRSDWMRURWZDY-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.39
Rot. Bonds5

About 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542936) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542936
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3cccc(Cl)c3)CCOCC2)CCOCC1
InChIInChI=1S/C19H24ClNO5/c20-15-3-1-2-14(12-15)19(6-10-26-11-7-19)16(22)21-13-18(17(23)24)4-8-25-9-5-18/h1-3,12H,4-11,13H2,(H,21,22)(H,23,24)
InChIKeyHZRSDWMRURWZDY-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

1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544882
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
N-[(2S)-1-aminopropan-2-yl]-4-(3-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120507442
4-(3-chlorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]oxane-4-carboxamide
CID 60566039
2-(3-chlorophenyl)-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 65006156
4-(3-chlorophenyl)-N-(2-pyrrolidin-3-ylethyl)oxane-4-carboxamide
CID 119537652
1-[[[1-(3-methylphenyl)cyclobutanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449997
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide
CID 55996291
N-[(4-benzylmorpholin-2-yl)methyl]-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55997199
4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542116

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542936) is 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(O)C1(CNC(=O)C2(c3cccc(Cl)c3)CCOCC2)CCOCC1.
What is the InChIKey of 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is HZRSDWMRURWZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO5/c20-15-3-1-2-14(12-15)19(6-10-26-11-7-19)16(22)21-13-18(17(23)24)4-8-25-9-5-18/h1-3,12H,4-11,13H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[4-(3-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-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).