2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid

C16H14N2O5 — CID 24818581

IUPAC2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5/c19-15(20)7-10-1-3-11(4-2-10)17-16(21)18-12-5-6-13-14(8-12)23-9-22-13/h1-6,8H,7,9H2,(H,19,20)(H2,17,18,21)
InChIKeyVKQGXIMIFSPEQN-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.69
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid

2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid (PubChem CID 24818581) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid
PubChem CID24818581
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5/c19-15(20)7-10-1-3-11(4-2-10)17-16(21)18-12-5-6-13-14(8-12)23-9-22-13/h1-6,8H,7,9H2,(H,19,20)(H2,17,18,21)
InChIKeyVKQGXIMIFSPEQN-UHFFFAOYSA-N
XLogP2.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid (CID 24818581) is 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid?
The InChIKey is VKQGXIMIFSPEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15(20)7-10-1-3-11(4-2-10)17-16(21)18-12-5-6-13-14(8-12)23-9-22-13/h1-6,8H,7,9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid?
2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid has a molecular weight of 314.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 24818581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).