4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

C16H13NO5 — CID 12003326

IUPAC4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1cc(O)ccc1C(=O)O
InChIInChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-9-12(19)6-7-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+
InChIKeyQSUPRDNLJSCNSD-FPYGCLRLSA-N
MW299.28 g/mol
LogP2.45
Rot. Bonds4

About 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 12003326) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID12003326
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1cc(O)ccc1C(=O)O
InChIInChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-9-12(19)6-7-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+
InChIKeyQSUPRDNLJSCNSD-FPYGCLRLSA-N
XLogP2.45
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 12003326) is 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(O)cc1)Nc1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is QSUPRDNLJSCNSD-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-9-12(19)6-7-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+.
What are the key properties of 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 299.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 12003326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).