bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate

C30H32N6O6 — CID 173285706

IUPACbis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate
SMILESCC(=NOC(=O)C(=O)ON=C(C)c1cccc(OCCCc2cnc[nH]2)c1)c1cccc(OCCCc2cnc[nH]2)c1
InChIInChI=1S/C30H32N6O6/c1-21(23-7-3-11-27(15-23)39-13-5-9-25-17-31-19-33-25)35-41-29(37)30(38)42-36-22(2)24-8-4-12-28(16-24)40-14-6-10-26-18-32-20-34-26/h3-4,7-8,11-12,15-20H,5-6,9-10,13-14H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyDHNQWYHFNRAVFQ-UHFFFAOYSA-N
MW572.62 g/mol
LogP4.39
Rot. Bonds14

About bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate

bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate (PubChem CID 173285706) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate.

Molecular Properties

Compound Namebis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate
PubChem CID173285706
Molecular FormulaC30H32N6O6
Molecular Weight572.62 g/mol
Exact Mass572.24
IUPAC Namebis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate
SMILESCC(=NOC(=O)C(=O)ON=C(C)c1cccc(OCCCc2cnc[nH]2)c1)c1cccc(OCCCc2cnc[nH]2)c1
InChIInChI=1S/C30H32N6O6/c1-21(23-7-3-11-27(15-23)39-13-5-9-25-17-31-19-33-25)35-41-29(37)30(38)42-36-22(2)24-8-4-12-28(16-24)40-14-6-10-26-18-32-20-34-26/h3-4,7-8,11-12,15-20H,5-6,9-10,13-14H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyDHNQWYHFNRAVFQ-UHFFFAOYSA-N
XLogP4.39
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

1-[3-[2-(1H-imidazol-5-yl)ethoxy]phenyl]propan-1-one
CID 21193610
3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
CID 21193622
5-[3-[3-[(Z)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 21193554
5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 69026615
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
CID 11808309
4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
CID 69022253
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid
CID 10410632
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 10828008
5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108801732

Frequently Asked Questions

What is the IUPAC name of bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate?
The IUPAC name of bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate (CID 173285706) is bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate.
What is the SMILES notation for bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate?
The canonical SMILES for bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate is CC(=NOC(=O)C(=O)ON=C(C)c1cccc(OCCCc2cnc[nH]2)c1)c1cccc(OCCCc2cnc[nH]2)c1.
What is the InChIKey of bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate?
The InChIKey is DHNQWYHFNRAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-21(23-7-3-11-27(15-23)39-13-5-9-25-17-31-19-33-25)35-41-29(37)30(38)42-36-22(2)24-8-4-12-28(16-24)40-14-6-10-26-18-32-20-34-26/h3-4,7-8,11-12,15-20H,5-6,9-10,13-14H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate?
bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate has a molecular weight of 572.62 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate is sourced from PubChem (CID 173285706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).