2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid

C16H19NO5 — CID 152770832

IUPAC2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
SMILESO=C(O)CCC(CCCCc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H19NO5/c18-15(19)10-9-11(16(20)21)5-1-4-8-14-17-12-6-2-3-7-13(12)22-14/h2-3,6-7,11H,1,4-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyZXOGSKPDLLVXFB-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.11
Rot. Bonds9

About 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid

2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid (PubChem CID 152770832) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
PubChem CID152770832
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
SMILESO=C(O)CCC(CCCCc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H19NO5/c18-15(19)10-9-11(16(20)21)5-1-4-8-14-17-12-6-2-3-7-13(12)22-14/h2-3,6-7,11H,1,4-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyZXOGSKPDLLVXFB-UHFFFAOYSA-N
XLogP3.11
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201127
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719
4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
CID 119172919
bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate
CID 90715344
2-pentyl-1,3-benzoxazole
CID 23425
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
CID 119238117
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
CID 120614345
5-(1,3-benzoxazol-2-yl)pentanenitrile
CID 121008202
4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol
CID 67403844
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid (CID 152770832) is 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid is O=C(O)CCC(CCCCc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid?
The InChIKey is ZXOGSKPDLLVXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c18-15(19)10-9-11(16(20)21)5-1-4-8-14-17-12-6-2-3-7-13(12)22-14/h2-3,6-7,11H,1,4-5,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid?
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid has a molecular weight of 305.33 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid is sourced from PubChem (CID 152770832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).