butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate

C28H36N2O6 — CID 136778125

IUPACbutyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
SMILESCCCCOC(=O)c1ccc(O)c(/C=N/CCCC/N=C/c2cc(C(=O)OCCCC)ccc2O)c1
InChIInChI=1S/C28H36N2O6/c1-3-5-15-35-27(33)21-9-11-25(31)23(17-21)19-29-13-7-8-14-30-20-24-18-22(10-12-26(24)32)28(34)36-16-6-4-2/h9-12,17-20,31-32H,3-8,13-16H2,1-2H3/b29-19+,30-20+
InChIKeyVTNPLXPANOSHBI-CZYCKNNWSA-N
MW496.60 g/mol
LogP5.33
Rot. Bonds15

About butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate

butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate (PubChem CID 136778125) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namebutyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
PubChem CID136778125
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Namebutyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
SMILESCCCCOC(=O)c1ccc(O)c(/C=N/CCCC/N=C/c2cc(C(=O)OCCCC)ccc2O)c1
InChIInChI=1S/C28H36N2O6/c1-3-5-15-35-27(33)21-9-11-25(31)23(17-21)19-29-13-7-8-14-30-20-24-18-22(10-12-26(24)32)28(34)36-16-6-4-2/h9-12,17-20,31-32H,3-8,13-16H2,1-2H3/b29-19+,30-20+
InChIKeyVTNPLXPANOSHBI-CZYCKNNWSA-N
XLogP5.33
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate with MolForge

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Related Compounds

hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136777660
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
CID 136745238
prop-2-enyl 4-hydroxy-3-[2-[(2-hydroxy-5-prop-2-enoxycarbonylphenyl)methylideneamino]ethyliminomethyl]benzoate
CID 136778163
methyl 4-hydroxy-3-(2-hydroxyethyliminomethyl)benzoate
CID 172566365
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794477
decyl 3,4-dihydroxybenzoate
CID 10063047
butyl 4-amino-3-hydroxybenzoate
CID 10727111
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
The IUPAC name of butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate (CID 136778125) is butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate.
What is the SMILES notation for butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
The canonical SMILES for butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate is CCCCOC(=O)c1ccc(O)c(/C=N/CCCC/N=C/c2cc(C(=O)OCCCC)ccc2O)c1.
What is the InChIKey of butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
The InChIKey is VTNPLXPANOSHBI-CZYCKNNWSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-3-5-15-35-27(33)21-9-11-25(31)23(17-21)19-29-13-7-8-14-30-20-24-18-22(10-12-26(24)32)28(34)36-16-6-4-2/h9-12,17-20,31-32H,3-8,13-16H2,1-2H3/b29-19+,30-20+.
What are the key properties of butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate has a molecular weight of 496.60 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate is sourced from PubChem (CID 136778125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).