2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid

C19H21NO5 — CID 174532955

IUPAC2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(OCCCCc2cccc(O)c2)cc1
InChIInChI=1S/C19H21NO5/c21-16-6-3-5-14(12-16)4-1-2-11-25-17-9-7-15(8-10-17)19(24)20-13-18(22)23/h3,5-10,12,21H,1-2,4,11,13H2,(H,20,24)(H,22,23)
InChIKeyWEXUCMRCUDTROT-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.61
Rot. Bonds9

About 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid

2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid (PubChem CID 174532955) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid
PubChem CID174532955
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(OCCCCc2cccc(O)c2)cc1
InChIInChI=1S/C19H21NO5/c21-16-6-3-5-14(12-16)4-1-2-11-25-17-9-7-15(8-10-17)19(24)20-13-18(22)23/h3,5-10,12,21H,1-2,4,11,13H2,(H,20,24)(H,22,23)
InChIKeyWEXUCMRCUDTROT-UHFFFAOYSA-N
XLogP2.61
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-phenylethoxy)benzoyl]amino]acetic acid
CID 66812668
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
3-(6-phenylhexoxy)phenol
CID 54079626
4-butoxy-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 29263738
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
3-[2-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120535479
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
4-(4-phenylbutoxy)benzamide
CID 11963163
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
4-(5-phenylpentoxy)benzamide
CID 142267536

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid (CID 174532955) is 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(OCCCCc2cccc(O)c2)cc1.
What is the InChIKey of 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid?
The InChIKey is WEXUCMRCUDTROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c21-16-6-3-5-14(12-16)4-1-2-11-25-17-9-7-15(8-10-17)19(24)20-13-18(22)23/h3,5-10,12,21H,1-2,4,11,13H2,(H,20,24)(H,22,23).
What are the key properties of 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid?
2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-hydroxyphenyl)butoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 174532955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).