(2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid

C28H35N3O5 — CID 139845580

IUPAC(2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid
SMILESCC(=NOCCOc1ccc(/C=C(\CC(=O)N2CCCCCCCC2)C(=O)O)cc1)c1ccccn1
InChIInChI=1S/C28H35N3O5/c1-22(26-10-6-7-15-29-26)30-36-19-18-35-25-13-11-23(12-14-25)20-24(28(33)34)21-27(32)31-16-8-4-2-3-5-9-17-31/h6-7,10-15,20H,2-5,8-9,16-19,21H2,1H3,(H,33,34)/b24-20+,30-22?
InChIKeyBUOGVUIQJUQZGF-GRTBRPCESA-N
MW493.60 g/mol
LogP4.94
Rot. Bonds10

About (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid

(2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid (PubChem CID 139845580) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid
PubChem CID139845580
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name(2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid
SMILESCC(=NOCCOc1ccc(/C=C(\CC(=O)N2CCCCCCCC2)C(=O)O)cc1)c1ccccn1
InChIInChI=1S/C28H35N3O5/c1-22(26-10-6-7-15-29-26)30-36-19-18-35-25-13-11-23(12-14-25)20-24(28(33)34)21-27(32)31-16-8-4-2-3-5-9-17-31/h6-7,10-15,20H,2-5,8-9,16-19,21H2,1H3,(H,33,34)/b24-20+,30-22?
InChIKeyBUOGVUIQJUQZGF-GRTBRPCESA-N
XLogP4.94
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
N-[(Z)-1-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015535
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
CID 69029327
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[benzoyl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845651
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(4-methoxyphenyl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845589
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845565
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557848
(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 67759515
(2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845711
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid (CID 139845580) is (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid is CC(=NOCCOc1ccc(/C=C(\CC(=O)N2CCCCCCCC2)C(=O)O)cc1)c1ccccn1.
What is the InChIKey of (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid?
The InChIKey is BUOGVUIQJUQZGF-GRTBRPCESA-N. The full InChI is InChI=1S/C28H35N3O5/c1-22(26-10-6-7-15-29-26)30-36-19-18-35-25-13-11-23(12-14-25)20-24(28(33)34)21-27(32)31-16-8-4-2-3-5-9-17-31/h6-7,10-15,20H,2-5,8-9,16-19,21H2,1H3,(H,33,34)/b24-20+,30-22?.
What are the key properties of (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid?
(2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(azonan-1-yl)-4-oxo-2-[[4-[2-(1-pyridin-2-ylethylideneamino)oxyethoxy]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 139845580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).