oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate

C45H44N2O6 — CID 59559085

IUPACoxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate
SMILESO=C(CCc1ccc(N(N=Cc2cc3cccc4ccc5cccc2c5c43)c2ccc(CCC(=O)OC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C45H44N2O6/c48-40(52-42-11-1-3-27-50-42)25-17-31-13-21-37(22-14-31)47(38-23-15-32(16-24-38)18-26-41(49)53-43-12-2-4-28-51-43)46-30-36-29-35-9-5-7-33-19-20-34-8-6-10-39(36)45(34)44(33)35/h5-10,13-16,19-24,29-30,42-43H,1-4,11-12,17-18,25-28H2
InChIKeyJQGVNPYBKKAHPW-UHFFFAOYSA-N
MW708.86 g/mol
LogP9.76
Rot. Bonds12

About oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate

oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate (PubChem CID 59559085) has the molecular formula C45H44N2O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate.

Molecular Properties

Compound Nameoxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate
PubChem CID59559085
Molecular FormulaC45H44N2O6
Molecular Weight708.86 g/mol
Exact Mass708.32
IUPAC Nameoxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate
SMILESO=C(CCc1ccc(N(N=Cc2cc3cccc4ccc5cccc2c5c43)c2ccc(CCC(=O)OC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C45H44N2O6/c48-40(52-42-11-1-3-27-50-42)25-17-31-13-21-37(22-14-31)47(38-23-15-32(16-24-38)18-26-41(49)53-43-12-2-4-28-51-43)46-30-36-29-35-9-5-7-33-19-20-34-8-6-10-39(36)45(34)44(33)35/h5-10,13-16,19-24,29-30,42-43H,1-4,11-12,17-18,25-28H2
InChIKeyJQGVNPYBKKAHPW-UHFFFAOYSA-N
XLogP9.76
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

oxan-2-yl 3-phenylpropanoate
CID 10609743
[(2S)-oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 153373309
oxan-2-yl 3-(1H-indol-3-yl)propanoate
CID 142492756
oxan-2-yl butanoate
CID 14932559
N-(pyren-4-ylmethylidene)hydroxylamine
CID 3722226
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509
oxan-2-yl 3-methylbenzoate
CID 139991124
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
2-(oxan-2-yloxy)-1-[3-(2-phenylethyl)phenyl]ethanone
CID 157181032
6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide
CID 142707440
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate?
The IUPAC name of oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate (CID 59559085) is oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate.
What is the SMILES notation for oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate?
The canonical SMILES for oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate is O=C(CCc1ccc(N(N=Cc2cc3cccc4ccc5cccc2c5c43)c2ccc(CCC(=O)OC3CCCCO3)cc2)cc1)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate?
The InChIKey is JQGVNPYBKKAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O6/c48-40(52-42-11-1-3-27-50-42)25-17-31-13-21-37(22-14-31)47(38-23-15-32(16-24-38)18-26-41(49)53-43-12-2-4-28-51-43)46-30-36-29-35-9-5-7-33-19-20-34-8-6-10-39(36)45(34)44(33)35/h5-10,13-16,19-24,29-30,42-43H,1-4,11-12,17-18,25-28H2.
What are the key properties of oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate?
oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate has a molecular weight of 708.86 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 3-[4-[4-[3-(oxan-2-yloxy)-3-oxopropyl]-N-(pyren-4-ylmethylideneamino)anilino]phenyl]propanoate is sourced from PubChem (CID 59559085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).