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

C17H15NO4 — CID 2400427

IUPAC2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b11-8+
InChIKeyCKQMTXLABQTGQB-DHZHZOJOSA-N
MW297.31 g/mol
LogP3.05
Rot. Bonds5

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

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 2400427) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID2400427
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b11-8+
InChIKeyCKQMTXLABQTGQB-DHZHZOJOSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 2400427) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is CKQMTXLABQTGQB-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b11-8+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2400427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).