1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate

C29H23N3O4 — CID 59685826

IUPAC1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
SMILESO=C(CCC(=O)O/N=C(\c1ccccc1)c1ccccn1)ON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N3O4/c33-26(35-31-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23)19-20-27(34)36-32-29(24-16-8-3-9-17-24)25-18-10-11-21-30-25/h1-18,21H,19-20H2/b32-29+
InChIKeyBLSCTOZFUONEPQ-UUDCSCGESA-N
MW477.52 g/mol
LogP5.15
Rot. Bonds9

About 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate

1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate (PubChem CID 59685826) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate.

Molecular Properties

Compound Name1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
PubChem CID59685826
Molecular FormulaC29H23N3O4
Molecular Weight477.52 g/mol
Exact Mass477.17
IUPAC Name1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
SMILESO=C(CCC(=O)O/N=C(\c1ccccc1)c1ccccn1)ON=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N3O4/c33-26(35-31-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23)19-20-27(34)36-32-29(24-16-8-3-9-17-24)25-18-10-11-21-30-25/h1-18,21H,19-20H2/b32-29+
InChIKeyBLSCTOZFUONEPQ-UUDCSCGESA-N
XLogP5.15
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate
CID 10084390
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] 4-fluorobenzoate
CID 6896284
(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
(Z)-1-phenyl-N-phenylmethoxy-1-pyridin-2-ylmethanimine
CID 87293171
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate
CID 19918393
(benzhydrylideneamino) pyrazine-2-carboxylate
CID 13331734
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
CID 2234799
(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 5340619
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741

Frequently Asked Questions

What is the IUPAC name of 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate?
The IUPAC name of 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate (CID 59685826) is 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate.
What is the SMILES notation for 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate?
The canonical SMILES for 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate is O=C(CCC(=O)O/N=C(\c1ccccc1)c1ccccn1)ON=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate?
The InChIKey is BLSCTOZFUONEPQ-UUDCSCGESA-N. The full InChI is InChI=1S/C29H23N3O4/c33-26(35-31-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23)19-20-27(34)36-32-29(24-16-8-3-9-17-24)25-18-10-11-21-30-25/h1-18,21H,19-20H2/b32-29+.
What are the key properties of 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate?
1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate has a molecular weight of 477.52 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate is sourced from PubChem (CID 59685826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).