3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C24H17BrN2O4 — CID 2372242

IUPAC3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H17BrN2O4/c25-20-8-4-17(5-9-20)15-31-22-10-6-16(7-11-22)12-19(14-26)23(28)27-21-3-1-2-18(13-21)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/b19-12+
InChIKeyJIMLOXBHGGUDPE-XDHOZWIPSA-N
MW477.31 g/mol
LogP5.27
Rot. Bonds7

About 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 2372242) has the molecular formula C24H17BrN2O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID2372242
Molecular FormulaC24H17BrN2O4
Molecular Weight477.31 g/mol
Exact Mass476.04
IUPAC Name3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H17BrN2O4/c25-20-8-4-17(5-9-20)15-31-22-10-6-16(7-11-22)12-19(14-26)23(28)27-21-3-1-2-18(13-21)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/b19-12+
InChIKeyJIMLOXBHGGUDPE-XDHOZWIPSA-N
XLogP5.27
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.31
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 2372242) is 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is JIMLOXBHGGUDPE-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H17BrN2O4/c25-20-8-4-17(5-9-20)15-31-22-10-6-16(7-11-22)12-19(14-26)23(28)27-21-3-1-2-18(13-21)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/b19-12+.
What are the key properties of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 477.31 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2372242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).