2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol

C27H26N2O4 — CID 139076819

IUPAC2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol
SMILESC/C(=N\OCCCO/N=C(\C)c1ccc2ccccc2c1O)c1ccc2ccccc2c1O
InChIInChI=1S/C27H26N2O4/c1-18(22-14-12-20-8-3-5-10-24(20)26(22)30)28-32-16-7-17-33-29-19(2)23-15-13-21-9-4-6-11-25(21)27(23)31/h3-6,8-15,30-31H,7,16-17H2,1-2H3/b28-18+,29-19+
InChIKeyGGKSHXPDTPQWPK-UOSOPFLXSA-N
MW442.52 g/mol
LogP5.98
Rot. Bonds8

About 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol

2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol (PubChem CID 139076819) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol
PubChem CID139076819
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol
SMILESC/C(=N\OCCCO/N=C(\C)c1ccc2ccccc2c1O)c1ccc2ccccc2c1O
InChIInChI=1S/C27H26N2O4/c1-18(22-14-12-20-8-3-5-10-24(20)26(22)30)28-32-16-7-17-33-29-19(2)23-15-13-21-9-4-6-11-25(21)27(23)31/h3-6,8-15,30-31H,7,16-17H2,1-2H3/b28-18+,29-19+
InChIKeyGGKSHXPDTPQWPK-UOSOPFLXSA-N
XLogP5.98
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.98
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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Related Compounds

2-(C,N-dimethylcarbonimidoyl)naphthalen-1-ol
CID 135790005
copper 2-[(E)-C-methyl-N-[2-[(E)-1-(1-oxidonaphthalen-2-yl)ethylideneamino]oxyethoxy]carbonimidoyl]naphthalen-1-olate
CID 139076745
2-[(E)-N-[2-[(E)-1-(2-hydroxyphenyl)ethylideneamino]oxyethoxy]-C-methylcarbonimidoyl]phenol
CID 139073697
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium
CID 174557605
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]hexanamide
CID 135601125
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium;trichloride
CID 174494917
2-[(E)-C-methyl-N-(2,3,4,5,6-pentafluoroanilino)carbonimidoyl]naphthalen-1-ol
CID 135811561
2-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]naphthalen-1-ol
CID 136836678
2-hydroxy-N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 135887717
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]naphthalen-1-ol
CID 135716763
octadecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232786
tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
The IUPAC name of 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol (CID 139076819) is 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol.
What is the SMILES notation for 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
The canonical SMILES for 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol is C/C(=N\OCCCO/N=C(\C)c1ccc2ccccc2c1O)c1ccc2ccccc2c1O.
What is the InChIKey of 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
The InChIKey is GGKSHXPDTPQWPK-UOSOPFLXSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18(22-14-12-20-8-3-5-10-24(20)26(22)30)28-32-16-7-17-33-29-19(2)23-15-13-21-9-4-6-11-25(21)27(23)31/h3-6,8-15,30-31H,7,16-17H2,1-2H3/b28-18+,29-19+.
What are the key properties of 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol?
2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol has a molecular weight of 442.52 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[3-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]oxypropoxy]-C-methylcarbonimidoyl]naphthalen-1-ol is sourced from PubChem (CID 139076819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).