aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde

C44H39FN6O13 — CID 172950634

IUPACaminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde
SMILESNC(=O)N/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1.NNC(N)=O.O=Cc1ccc(F)cc1.O=Cc1ccc(Oc2ccc3c(c2)OCO3)cc1.Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4.C14H10O4.C7H5FO.C7H6O3.CH5N3O/c16-15(19)18-17-8-10-1-3-11(4-2-10)22-12-5-6-13-14(7-12)21-9-20-13;15-8-10-1-3-11(4-2-10)18-12-5-6-13-14(7-12)17-9-16-13;8-7-3-1-6(5-9)2-4-7;8-5-1-2-6-7(3-5)10-4-9-6;2-1(5)4-3/h1-8H,9H2,(H3,16,18,19);1-8H,9H2;1-5H;1-3,8H,4H2;3H2,(H3,2,4,5)/b17-8+;;;;
InChIKeyGZARLLCYWUKAEC-FZEBOTOISA-N
MW878.82 g/mol
LogP6.52
Rot. Bonds8

About aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde

aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde (PubChem CID 172950634) has the molecular formula C44H39FN6O13 and a molecular weight of 878.82 g/mol. Its IUPAC name is aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde.

Molecular Properties

Compound Nameaminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde
PubChem CID172950634
Molecular FormulaC44H39FN6O13
Molecular Weight878.82 g/mol
Exact Mass878.26
IUPAC Nameaminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde
SMILESNC(=O)N/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1.NNC(N)=O.O=Cc1ccc(F)cc1.O=Cc1ccc(Oc2ccc3c(c2)OCO3)cc1.Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4.C14H10O4.C7H5FO.C7H6O3.CH5N3O/c16-15(19)18-17-8-10-1-3-11(4-2-10)22-12-5-6-13-14(7-12)21-9-20-13;15-8-10-1-3-11(4-2-10)18-12-5-6-13-14(7-12)17-9-16-13;8-7-3-1-6(5-9)2-4-7;8-5-1-2-6-7(3-5)10-4-9-6;2-1(5)4-3/h1-8H,9H2,(H3,16,18,19);1-8H,9H2;1-5H;1-3,8H,4H2;3H2,(H3,2,4,5)/b17-8+;;;;
InChIKeyGZARLLCYWUKAEC-FZEBOTOISA-N
XLogP6.52
TPSA276.83 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500878.82
LogP ≤ 56.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde?
The IUPAC name of aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde (CID 172950634) is aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde.
What is the SMILES notation for aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde?
The canonical SMILES for aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde is NC(=O)N/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1.NNC(N)=O.O=Cc1ccc(F)cc1.O=Cc1ccc(Oc2ccc3c(c2)OCO3)cc1.Oc1ccc2c(c1)OCO2.
What is the InChIKey of aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde?
The InChIKey is GZARLLCYWUKAEC-FZEBOTOISA-N. The full InChI is InChI=1S/C15H13N3O4.C14H10O4.C7H5FO.C7H6O3.CH5N3O/c16-15(19)18-17-8-10-1-3-11(4-2-10)22-12-5-6-13-14(7-12)21-9-20-13;15-8-10-1-3-11(4-2-10)18-12-5-6-13-14(7-12)17-9-16-13;8-7-3-1-6(5-9)2-4-7;8-5-1-2-6-7(3-5)10-4-9-6;2-1(5)4-3/h1-8H,9H2,(H3,16,18,19);1-8H,9H2;1-5H;1-3,8H,4H2;3H2,(H3,2,4,5)/b17-8+;;;;.
What are the key properties of aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde?
aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde has a molecular weight of 878.82 g/mol, XLogP of 6.52, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde is sourced from PubChem (CID 172950634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).