3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid

C24H21N3O2 — CID 70211935

IUPAC3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid
SMILESNN/C=N/c1cccc(C#Cc2cccc(C(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C24H21N3O2/c25-27-17-26-22-11-5-7-19(15-22)13-12-18-6-4-10-21(14-18)23(16-24(28)29)20-8-2-1-3-9-20/h1-11,14-15,17,23H,16,25H2,(H,26,27)(H,28,29)
InChIKeyDXBAILAHYWJOCM-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.82
Rot. Bonds6

About 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid

3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid (PubChem CID 70211935) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid
PubChem CID70211935
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid
SMILESNN/C=N/c1cccc(C#Cc2cccc(C(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C24H21N3O2/c25-27-17-26-22-11-5-7-19(15-22)13-12-18-6-4-10-21(14-18)23(16-24(28)29)20-8-2-1-3-9-20/h1-11,14-15,17,23H,16,25H2,(H,26,27)(H,28,29)
InChIKeyDXBAILAHYWJOCM-UHFFFAOYSA-N
XLogP3.82
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[3-(hydrazinylmethylideneamino)phenyl]methylamino]phenyl]-3-phenylpropanoic acid
CID 70211930
3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid
CID 70210638
3-[3-(hydrazinylmethylideneamino)phenyl]-2-methoxy-2,3-diphenylpropanoic acid
CID 67616103
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
3-[3-(hydrazinylmethylideneamino)phenyl]-2-methyl-3-phenyl-2-phenylsulfanylpropanoic acid
CID 67617002
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
CID 67617396
3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
CID 24705189
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanoic acid
CID 82049898
(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071027
2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 21191442

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid (CID 70211935) is 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid is NN/C=N/c1cccc(C#Cc2cccc(C(CC(=O)O)c3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is DXBAILAHYWJOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c25-27-17-26-22-11-5-7-19(15-22)13-12-18-6-4-10-21(14-18)23(16-24(28)29)20-8-2-1-3-9-20/h1-11,14-15,17,23H,16,25H2,(H,26,27)(H,28,29).
What are the key properties of 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid?
3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(hydrazinylmethylideneamino)phenyl]ethynyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 70211935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).