2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid

C22H17Br2NO2 — CID 175585178

IUPAC2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Br)cc(Br)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17Br2NO2/c23-18-11-15(12-19(24)14-18)13-20(22(26)27)25-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,20H,13H2,(H,26,27)
InChIKeyKHCZTUFSLDWONE-UHFFFAOYSA-N
MW487.19 g/mol
LogP5.74
Rot. Bonds6

About 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid

2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid (PubChem CID 175585178) has the molecular formula C22H17Br2NO2 and a molecular weight of 487.19 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
PubChem CID175585178
Molecular FormulaC22H17Br2NO2
Molecular Weight487.19 g/mol
Exact Mass484.96
IUPAC Name2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Br)cc(Br)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17Br2NO2/c23-18-11-15(12-19(24)14-18)13-20(22(26)27)25-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,20H,13H2,(H,26,27)
InChIKeyKHCZTUFSLDWONE-UHFFFAOYSA-N
XLogP5.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.19
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
CID 174162078
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid
CID 123281578
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid
CID 174936301
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 87355143
2-(benzhydrylideneamino)butanoate
CID 23167400

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid (CID 175585178) is 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid is O=C(O)C(Cc1cc(Br)cc(Br)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid?
The InChIKey is KHCZTUFSLDWONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2NO2/c23-18-11-15(12-19(24)14-18)13-20(22(26)27)25-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,20H,13H2,(H,26,27).
What are the key properties of 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid?
2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid has a molecular weight of 487.19 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid is sourced from PubChem (CID 175585178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).