3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid

C21H23NO4 — CID 119252582

IUPAC3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCCOC2c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c23-19(24)13-10-15-8-11-17(12-9-15)22-21(25)18-7-4-14-26-20(18)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18,20H,4,7,10,13-14H2,(H,22,25)(H,23,24)
InChIKeyUXCFBGGFGOVSTC-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.81
Rot. Bonds6

About 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid

3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 119252582) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID119252582
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCCOC2c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c23-19(24)13-10-15-8-11-17(12-9-15)22-21(25)18-7-4-14-26-20(18)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18,20H,4,7,10,13-14H2,(H,22,25)(H,23,24)
InChIKeyUXCFBGGFGOVSTC-UHFFFAOYSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
CID 115339436
5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride
CID 119548045
3-[3-[[(2R,3R)-2-pyridin-4-yloxolane-3-carbonyl]amino]phenyl]propanoic acid
CID 138045892
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
CID 60989897
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
CID 119994982
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
N-(2-phenoxy-4-pyridinyl)-2-phenyloxane-3-carboxamide
CID 102557207
(2S,3S)-N-(2-phenoxy-4-pyridinyl)-2-phenyloxane-3-carboxamide
CID 99808041
(2S,3R)-N-(2-phenoxy-4-pyridinyl)-2-phenyloxane-3-carboxamide
CID 99808039
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid (CID 119252582) is 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2CCCOC2c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is UXCFBGGFGOVSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-19(24)13-10-15-8-11-17(12-9-15)22-21(25)18-7-4-14-26-20(18)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18,20H,4,7,10,13-14H2,(H,22,25)(H,23,24).
What are the key properties of 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid?
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 119252582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).