2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid

C30H29N3O4 — CID 54529682

IUPAC2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
SMILESCC(=NOCCOc1ccc(CC(Nc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C30H29N3O4/c1-22(24-12-14-25(15-13-24)28-9-5-6-18-31-28)33-37-20-19-36-27-16-10-23(11-17-27)21-29(30(34)35)32-26-7-3-2-4-8-26/h2-18,29,32H,19-21H2,1H3,(H,34,35)
InChIKeyYVPQYZPJNPSXQD-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.68
Rot. Bonds12

About 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid

2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid (PubChem CID 54529682) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
PubChem CID54529682
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
SMILESCC(=NOCCOc1ccc(CC(Nc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C30H29N3O4/c1-22(24-12-14-25(15-13-24)28-9-5-6-18-31-28)33-37-20-19-36-27-16-10-23(11-17-27)21-29(30(34)35)32-26-7-3-2-4-8-26/h2-18,29,32H,19-21H2,1H3,(H,34,35)
InChIKeyYVPQYZPJNPSXQD-UHFFFAOYSA-N
XLogP5.68
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 72749227
ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate
CID 54196261
ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625947
2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
CID 57067987
2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethyl methanesulfonate
CID 139790920
2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
CID 90815650
methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590720
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590718
3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 18625805
2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
CID 131723785
ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate
CID 57009679
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The IUPAC name of 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid (CID 54529682) is 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid is CC(=NOCCOc1ccc(CC(Nc2ccccc2)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The InChIKey is YVPQYZPJNPSXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-22(24-12-14-25(15-13-24)28-9-5-6-18-31-28)33-37-20-19-36-27-16-10-23(11-17-27)21-29(30(34)35)32-26-7-3-2-4-8-26/h2-18,29,32H,19-21H2,1H3,(H,34,35).
What are the key properties of 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?
2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 54529682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).