3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid

C15H14ClNO4 — CID 117492610

IUPAC3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCOCC3)c(Cl)c2)no1
InChIInChI=1S/C15H14ClNO4/c16-12-7-10(13-8-14(15(18)19)21-17-13)1-2-11(12)9-3-5-20-6-4-9/h1-2,7-9H,3-6H2,(H,18,19)
InChIKeyRDZJAIDKRRWXSQ-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.59
Rot. Bonds3

About 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117492610) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117492610
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCOCC3)c(Cl)c2)no1
InChIInChI=1S/C15H14ClNO4/c16-12-7-10(13-8-14(15(18)19)21-17-13)1-2-11(12)9-3-5-20-6-4-9/h1-2,7-9H,3-6H2,(H,18,19)
InChIKeyRDZJAIDKRRWXSQ-UHFFFAOYSA-N
XLogP3.59
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117493548
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435490
5-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazol-3-amine
CID 117447033
3-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117465659
3-(4-cycloheptylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117459623
3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461861
3-[3-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461860
3-[3-chloro-4-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117422508
3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467511
3-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117490575
3-chloro-4-(oxan-4-yl)benzaldehyde
CID 83839551
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117492610) is 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(C3CCOCC3)c(Cl)c2)no1.
What is the InChIKey of 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is RDZJAIDKRRWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-12-7-10(13-8-14(15(18)19)21-17-13)1-2-11(12)9-3-5-20-6-4-9/h1-2,7-9H,3-6H2,(H,18,19).
What are the key properties of 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117492610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).