3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid

C21H15BrN2O5 — CID 1362484

IUPAC3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C21H15BrN2O5/c22-18-10-9-17(29-18)20(26)24-16(11-13-5-2-1-3-6-13)19(25)23-15-8-4-7-14(12-15)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/b16-11+
InChIKeyBTKMNVSLRRQXSP-LFIBNONCSA-N
MW455.26 g/mol
LogP4.15
Rot. Bonds6

About 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid

3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 1362484) has the molecular formula C21H15BrN2O5 and a molecular weight of 455.26 g/mol. Its IUPAC name is 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID1362484
Molecular FormulaC21H15BrN2O5
Molecular Weight455.26 g/mol
Exact Mass454.02
IUPAC Name3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C21H15BrN2O5/c22-18-10-9-17(29-18)20(26)24-16(11-13-5-2-1-3-6-13)19(25)23-15-8-4-7-14(12-15)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/b16-11+
InChIKeyBTKMNVSLRRQXSP-LFIBNONCSA-N
XLogP4.15
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 54.15
H-Bond Donors ≤ 53
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 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid (CID 1362484) is 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is BTKMNVSLRRQXSP-LFIBNONCSA-N. The full InChI is InChI=1S/C21H15BrN2O5/c22-18-10-9-17(29-18)20(26)24-16(11-13-5-2-1-3-6-13)19(25)23-15-8-4-7-14(12-15)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/b16-11+.
What are the key properties of 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 455.26 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 1362484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).