4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C14H16ClNO3 — CID 138733187

IUPAC4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=Cc1cc(C2COC(C)(C)N2C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-4-9-7-10(5-6-11(9)15)12-8-19-14(2,3)16(12)13(17)18/h4-7,12H,1,8H2,2-3H3,(H,17,18)
InChIKeyHWVBAVMGDVJZKM-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.77
Rot. Bonds2

About 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138733187) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138733187
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=Cc1cc(C2COC(C)(C)N2C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-4-9-7-10(5-6-11(9)15)12-8-19-14(2,3)16(12)13(17)18/h4-7,12H,1,8H2,2-3H3,(H,17,18)
InChIKeyHWVBAVMGDVJZKM-UHFFFAOYSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138733187) is 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is C=Cc1cc(C2COC(C)(C)N2C(=O)O)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is HWVBAVMGDVJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-4-9-7-10(5-6-11(9)15)12-8-19-14(2,3)16(12)13(17)18/h4-7,12H,1,8H2,2-3H3,(H,17,18).
What are the key properties of 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 138733187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).