4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

C24H17BrN2O4 — CID 4004936

IUPAC4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C24H17BrN2O4/c25-20-5-3-6-21(13-20)27-23(28)19(14-26)12-18-4-1-2-7-22(18)31-15-16-8-10-17(11-9-16)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)
InChIKeyMJGUDUXJAXQNOD-UHFFFAOYSA-N
MW477.31 g/mol
LogP5.27
Rot. Bonds7

About 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 4004936) has the molecular formula C24H17BrN2O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
PubChem CID4004936
Molecular FormulaC24H17BrN2O4
Molecular Weight477.31 g/mol
Exact Mass476.04
IUPAC Name4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C24H17BrN2O4/c25-20-5-3-6-21(13-20)27-23(28)19(14-26)12-18-4-1-2-7-22(18)31-15-16-8-10-17(11-9-16)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)
InChIKeyMJGUDUXJAXQNOD-UHFFFAOYSA-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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Related Compounds

4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3967332
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679
(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 21229477
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2354611

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 4004936) is 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is N#CC(=Cc1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The InChIKey is MJGUDUXJAXQNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O4/c25-20-5-3-6-21(13-20)27-23(28)19(14-26)12-18-4-1-2-7-22(18)31-15-16-8-10-17(11-9-16)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]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 4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 4004936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).