2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid

C16H19NO4 — CID 150380057

IUPAC2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid
SMILESCc1cc(CCCCCOc2ccccc2C(=O)O)on1
InChIInChI=1S/C16H19NO4/c1-12-11-13(21-17-12)7-3-2-6-10-20-15-9-5-4-8-14(15)16(18)19/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,19)
InChIKeyGZNSVDBAPDQNCK-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.47
Rot. Bonds8

About 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid

2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid (PubChem CID 150380057) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid.

Molecular Properties

Compound Name2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid
PubChem CID150380057
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid
SMILESCc1cc(CCCCCOc2ccccc2C(=O)O)on1
InChIInChI=1S/C16H19NO4/c1-12-11-13(21-17-12)7-3-2-6-10-20-15-9-5-4-8-14(15)16(18)19/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,19)
InChIKeyGZNSVDBAPDQNCK-UHFFFAOYSA-N
XLogP3.47
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.47
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

2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
3-methyl-5-[[2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]methyl]-1,2-oxazole
CID 2192631
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(3-pentoxypropoxy)benzoic acid
CID 63074508

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
The IUPAC name of 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid (CID 150380057) is 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid.
What is the SMILES notation for 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
The canonical SMILES for 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid is Cc1cc(CCCCCOc2ccccc2C(=O)O)on1.
What is the InChIKey of 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
The InChIKey is GZNSVDBAPDQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-11-13(21-17-12)7-3-2-6-10-20-15-9-5-4-8-14(15)16(18)19/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,19).
What are the key properties of 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid is sourced from PubChem (CID 150380057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).