2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid

C40H37N3O5 — CID 10461788

IUPAC2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1ccc(-c2cccc(Oc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)c2)cc1
InChIInChI=1S/C40H37N3O5/c1-29(41-47-28-38(44)45)30-15-17-31(18-16-30)35-13-8-14-37(27-35)48-36-21-19-34(20-22-36)40(46)43-25-23-42(24-26-43)39(32-9-4-2-5-10-32)33-11-6-3-7-12-33/h2-22,27,39H,23-26,28H2,1H3,(H,44,45)/b41-29+
InChIKeyKSAJLMWHSREBBI-MLYMZAKTSA-N
MW639.75 g/mol
LogP7.52
Rot. Bonds11

About 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid

2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid (PubChem CID 10461788) has the molecular formula C40H37N3O5 and a molecular weight of 639.75 g/mol. Its IUPAC name is 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid
PubChem CID10461788
Molecular FormulaC40H37N3O5
Molecular Weight639.75 g/mol
Exact Mass639.27
IUPAC Name2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1ccc(-c2cccc(Oc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)c2)cc1
InChIInChI=1S/C40H37N3O5/c1-29(41-47-28-38(44)45)30-15-17-31(18-16-30)35-13-8-14-37(27-35)48-36-21-19-34(20-22-36)40(46)43-25-23-42(24-26-43)39(32-9-4-2-5-10-32)33-11-6-3-7-12-33/h2-22,27,39H,23-26,28H2,1H3,(H,44,45)/b41-29+
InChIKeyKSAJLMWHSREBBI-MLYMZAKTSA-N
XLogP7.52
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid (CID 10461788) is 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)c1ccc(-c2cccc(Oc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)c2)cc1.
What is the InChIKey of 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid?
The InChIKey is KSAJLMWHSREBBI-MLYMZAKTSA-N. The full InChI is InChI=1S/C40H37N3O5/c1-29(41-47-28-38(44)45)30-15-17-31(18-16-30)35-13-8-14-37(27-35)48-36-21-19-34(20-22-36)40(46)43-25-23-42(24-26-43)39(32-9-4-2-5-10-32)33-11-6-3-7-12-33/h2-22,27,39H,23-26,28H2,1H3,(H,44,45)/b41-29+.
What are the key properties of 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid?
2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid has a molecular weight of 639.75 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[3-[4-(4-benzhydrylpiperazine-1-carbonyl)phenoxy]phenyl]phenyl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 10461788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).