[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate

C27H29NO5 — CID 136834352

IUPAC[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3OCC)c(O)c2)cc1
InChIInChI=1S/C27H29NO5/c1-3-5-8-17-32-22-14-11-20(12-15-22)27(30)33-23-16-13-21(25(29)18-23)19-28-24-9-6-7-10-26(24)31-4-2/h6-7,9-16,18-19,29H,3-5,8,17H2,1-2H3/b28-19+
InChIKeyGFIIDYBXXHHRSJ-TURZUDJPSA-N
MW447.53 g/mol
LogP6.33
Rot. Bonds11

About [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate

[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate (PubChem CID 136834352) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
PubChem CID136834352
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3OCC)c(O)c2)cc1
InChIInChI=1S/C27H29NO5/c1-3-5-8-17-32-22-14-11-20(12-15-22)27(30)33-23-16-13-21(25(29)18-23)19-28-24-9-6-7-10-26(24)31-4-2/h6-7,9-16,18-19,29H,3-5,8,17H2,1-2H3/b28-19+
InChIKeyGFIIDYBXXHHRSJ-TURZUDJPSA-N
XLogP6.33
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.33
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
The IUPAC name of [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate (CID 136834352) is [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3OCC)c(O)c2)cc1.
What is the InChIKey of [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
The InChIKey is GFIIDYBXXHHRSJ-TURZUDJPSA-N. The full InChI is InChI=1S/C27H29NO5/c1-3-5-8-17-32-22-14-11-20(12-15-22)27(30)33-23-16-13-21(25(29)18-23)19-28-24-9-6-7-10-26(24)31-4-2/h6-7,9-16,18-19,29H,3-5,8,17H2,1-2H3/b28-19+.
What are the key properties of [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate has a molecular weight of 447.53 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate is sourced from PubChem (CID 136834352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).