1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide

C17H15N2O4- — CID 143267996

IUPAC1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide
SMILESO=C(O)c1cccc(OCCC[N-]c2nc3ccccc3o2)c1
InChIInChI=1S/C17H16N2O4/c20-16(21)12-5-3-6-13(11-12)22-10-4-9-18-17-19-14-7-1-2-8-15(14)23-17/h1-3,5-8,11H,4,9-10H2,(H2,18,19,20,21)/p-1
InChIKeyJEIUCELPVUOQQN-UHFFFAOYSA-M
MW311.32 g/mol
LogP4.00
Rot. Bonds7

About 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide

1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide (PubChem CID 143267996) has the molecular formula C17H15N2O4- and a molecular weight of 311.32 g/mol. Its IUPAC name is 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide.

Molecular Properties

Compound Name1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide
PubChem CID143267996
Molecular FormulaC17H15N2O4-
Molecular Weight311.32 g/mol
Exact Mass311.10
IUPAC Name1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide
SMILESO=C(O)c1cccc(OCCC[N-]c2nc3ccccc3o2)c1
InChIInChI=1S/C17H16N2O4/c20-16(21)12-5-3-6-13(11-12)22-10-4-9-18-17-19-14-7-1-2-8-15(14)23-17/h1-3,5-8,11H,4,9-10H2,(H2,18,19,20,21)/p-1
InChIKeyJEIUCELPVUOQQN-UHFFFAOYSA-M
XLogP4.00
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
CID 58678518
3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid
CID 11612434
2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
CID 83970969
3-(2-naphthalen-2-ylethoxy)benzoic acid
CID 139922082
3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid
CID 70881430
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide?
The IUPAC name of 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide (CID 143267996) is 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide.
What is the SMILES notation for 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide?
The canonical SMILES for 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide is O=C(O)c1cccc(OCCC[N-]c2nc3ccccc3o2)c1.
What is the InChIKey of 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide?
The InChIKey is JEIUCELPVUOQQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O4/c20-16(21)12-5-3-6-13(11-12)22-10-4-9-18-17-19-14-7-1-2-8-15(14)23-17/h1-3,5-8,11H,4,9-10H2,(H2,18,19,20,21)/p-1.
What are the key properties of 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide?
1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide has a molecular weight of 311.32 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide is sourced from PubChem (CID 143267996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).