2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol

C28H28N2O4 — CID 139076645

IUPAC2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol
SMILESC/C(=N\OCCCCO/N=C(\C)c1ccc2ccccc2c1O)c1ccc2ccccc2c1O
InChIInChI=1S/C28H28N2O4/c1-19(23-15-13-21-9-3-5-11-25(21)27(23)31)29-33-17-7-8-18-34-30-20(2)24-16-14-22-10-4-6-12-26(22)28(24)32/h3-6,9-16,31-32H,7-8,17-18H2,1-2H3/b29-19+,30-20+
InChIKeyHEHVONQGIOLXNI-CZYCKNNWSA-N
MW456.54 g/mol
LogP6.37
Rot. Bonds9

About 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol

2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol (PubChem CID 139076645) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol
PubChem CID139076645
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol
SMILESC/C(=N\OCCCCO/N=C(\C)c1ccc2ccccc2c1O)c1ccc2ccccc2c1O
InChIInChI=1S/C28H28N2O4/c1-19(23-15-13-21-9-3-5-11-25(21)27(23)31)29-33-17-7-8-18-34-30-20(2)24-16-14-22-10-4-6-12-26(22)28(24)32/h3-6,9-16,31-32H,7-8,17-18H2,1-2H3/b29-19+,30-20+
InChIKeyHEHVONQGIOLXNI-CZYCKNNWSA-N
XLogP6.37
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.37
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
The IUPAC name of 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol (CID 139076645) is 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol.
What is the SMILES notation for 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
The canonical SMILES for 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol is C/C(=N\OCCCCO/N=C(\C)c1ccc2ccccc2c1O)c1ccc2ccccc2c1O.
What is the InChIKey of 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
The InChIKey is HEHVONQGIOLXNI-CZYCKNNWSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-19(23-15-13-21-9-3-5-11-25(21)27(23)31)29-33-17-7-8-18-34-30-20(2)24-16-14-22-10-4-6-12-26(22)28(24)32/h3-6,9-16,31-32H,7-8,17-18H2,1-2H3/b29-19+,30-20+.
What are the key properties of 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol has a molecular weight of 456.54 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[4-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxybutoxy]-C-methylcarbonimidoyl]naphthalen-1-ol is sourced from PubChem (CID 139076645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).