[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate

C28H37NO4 — CID 3407443

IUPAC[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)ON=C2CCCc3c2ccc(O)c3C)cc1
InChIInChI=1S/C28H37NO4/c1-3-4-5-6-7-8-9-10-20-32-23-16-14-22(15-17-23)28(31)33-29-26-13-11-12-24-21(2)27(30)19-18-25(24)26/h14-19,30H,3-13,20H2,1-2H3
InChIKeySNJDLWKBZDNMNL-UHFFFAOYSA-N
MW451.61 g/mol
LogP7.12
Rot. Bonds12

About [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate

[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate (PubChem CID 3407443) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate.

Molecular Properties

Compound Name[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate
PubChem CID3407443
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)ON=C2CCCc3c2ccc(O)c3C)cc1
InChIInChI=1S/C28H37NO4/c1-3-4-5-6-7-8-9-10-20-32-23-16-14-22(15-17-23)28(31)33-29-26-13-11-12-24-21(2)27(30)19-18-25(24)26/h14-19,30H,3-13,20H2,1-2H3
InChIKeySNJDLWKBZDNMNL-UHFFFAOYSA-N
XLogP7.12
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate with MolForge

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Related Compounds

[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
CID 6090314
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate?
The IUPAC name of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate (CID 3407443) is [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate.
What is the SMILES notation for [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate?
The canonical SMILES for [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)ON=C2CCCc3c2ccc(O)c3C)cc1.
What is the InChIKey of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate?
The InChIKey is SNJDLWKBZDNMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-3-4-5-6-7-8-9-10-20-32-23-16-14-22(15-17-23)28(31)33-29-26-13-11-12-24-21(2)27(30)19-18-25(24)26/h14-19,30H,3-13,20H2,1-2H3.
What are the key properties of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate?
[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate has a molecular weight of 451.61 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate is sourced from PubChem (CID 3407443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).