hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate

C32H44N2O6 — CID 136777660

IUPAChexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(O)c(/C=N/CCCC/N=C/c2cc(C(=O)OCCCCCC)ccc2O)c1
InChIInChI=1S/C32H44N2O6/c1-3-5-7-11-19-39-31(37)25-13-15-29(35)27(21-25)23-33-17-9-10-18-34-24-28-22-26(14-16-30(28)36)32(38)40-20-12-8-6-4-2/h13-16,21-24,35-36H,3-12,17-20H2,1-2H3/b33-23+,34-24+
InChIKeyWSTKNMNDWPXTMK-IENBMRAWSA-N
MW552.71 g/mol
LogP6.89
Rot. Bonds19

About hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate

hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate (PubChem CID 136777660) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namehexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
PubChem CID136777660
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Namehexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(O)c(/C=N/CCCC/N=C/c2cc(C(=O)OCCCCCC)ccc2O)c1
InChIInChI=1S/C32H44N2O6/c1-3-5-7-11-19-39-31(37)25-13-15-29(35)27(21-25)23-33-17-9-10-18-34-24-28-22-26(14-16-30(28)36)32(38)40-20-12-8-6-4-2/h13-16,21-24,35-36H,3-12,17-20H2,1-2H3/b33-23+,34-24+
InChIKeyWSTKNMNDWPXTMK-IENBMRAWSA-N
XLogP6.89
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 56.89
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'}

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Related Compounds

butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136778125
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
CID 136745238
decyl 3,4-dihydroxybenzoate
CID 10063047
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 86069336
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
The IUPAC name of hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate (CID 136777660) is hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate.
What is the SMILES notation for hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
The canonical SMILES for hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate is CCCCCCOC(=O)c1ccc(O)c(/C=N/CCCC/N=C/c2cc(C(=O)OCCCCCC)ccc2O)c1.
What is the InChIKey of hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
The InChIKey is WSTKNMNDWPXTMK-IENBMRAWSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-3-5-7-11-19-39-31(37)25-13-15-29(35)27(21-25)23-33-17-9-10-18-34-24-28-22-26(14-16-30(28)36)32(38)40-20-12-8-6-4-2/h13-16,21-24,35-36H,3-12,17-20H2,1-2H3/b33-23+,34-24+.
What are the key properties of hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate?
hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate has a molecular weight of 552.71 g/mol, XLogP of 6.89, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate is sourced from PubChem (CID 136777660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).