3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid

C13H14Cl2N2O4 — CID 82811187

IUPAC3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1c(Cl)cc(C(=O)O)cc1Cl)NC1CCOCC1
InChIInChI=1S/C13H14Cl2N2O4/c14-9-5-7(12(18)19)6-10(15)11(9)17-13(20)16-8-1-3-21-4-2-8/h5-6,8H,1-4H2,(H,18,19)(H2,16,17,20)
InChIKeyQGIPFHNMVKTSJE-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.99
Rot. Bonds3

About 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid

3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid (PubChem CID 82811187) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
PubChem CID82811187
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1c(Cl)cc(C(=O)O)cc1Cl)NC1CCOCC1
InChIInChI=1S/C13H14Cl2N2O4/c14-9-5-7(12(18)19)6-10(15)11(9)17-13(20)16-8-1-3-21-4-2-8/h5-6,8H,1-4H2,(H,18,19)(H2,16,17,20)
InChIKeyQGIPFHNMVKTSJE-UHFFFAOYSA-N
XLogP2.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-(2,4,6-trichlorophenyl)urea
CID 116654082
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 61399256
1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67521970
3,5-dichloro-4-[[2-(cyclopropylamino)acetyl]amino]benzoic acid
CID 82830861
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea
CID 136520804
2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
3,5-dichloro-4-(morpholine-3-carbonylamino)benzoic acid
CID 82831092
3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
CID 82811633
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid
CID 82830785
3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 82812211

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid (CID 82811187) is 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid is O=C(Nc1c(Cl)cc(C(=O)O)cc1Cl)NC1CCOCC1.
What is the InChIKey of 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
The InChIKey is QGIPFHNMVKTSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c14-9-5-7(12(18)19)6-10(15)11(9)17-13(20)16-8-1-3-21-4-2-8/h5-6,8H,1-4H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid has a molecular weight of 333.17 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82811187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).