N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide

C16H13NO5 — CID 904749

IUPACN-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O
InChIInChI=1S/C16H13NO5/c18-12-4-2-1-3-11(12)16(22)17-15(21)8-6-10-5-7-13(19)14(20)9-10/h1-9,18-20H,(H,17,21,22)/b8-6+
InChIKeyFONHTANVJZLRTJ-SOFGYWHQSA-N
MW299.28 g/mol
LogP1.77
Rot. Bonds3

About N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide

N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide (PubChem CID 904749) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide
PubChem CID904749
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC NameN-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O
InChIInChI=1S/C16H13NO5/c18-12-4-2-1-3-11(12)16(22)17-15(21)8-6-10-5-7-13(19)14(20)9-10/h1-9,18-20H,(H,17,21,22)/b8-6+
InChIKeyFONHTANVJZLRTJ-SOFGYWHQSA-N
XLogP1.77
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide?
The IUPAC name of N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide (CID 904749) is N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide is O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O.
What is the InChIKey of N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide?
The InChIKey is FONHTANVJZLRTJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H13NO5/c18-12-4-2-1-3-11(12)16(22)17-15(21)8-6-10-5-7-13(19)14(20)9-10/h1-9,18-20H,(H,17,21,22)/b8-6+.
What are the key properties of N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide?
N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide has a molecular weight of 299.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxybenzamide is sourced from PubChem (CID 904749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).