[4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate

C32H39NO5 — CID 136786487

IUPAC[4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(CCCC)cc3)c(O)c2)c(OCCCC)c1
InChIInChI=1S/C32H39NO5/c1-4-7-10-24-11-14-26(15-12-24)33-23-25-13-16-28(21-30(25)34)38-32(35)29-18-17-27(36-19-8-5-2)22-31(29)37-20-9-6-3/h11-18,21-23,34H,4-10,19-20H2,1-3H3/b33-23+
InChIKeyHPZKPTXUICVXJD-GZZLJNBRSA-N
MW517.67 g/mol
LogP8.06
Rot. Bonds15

About [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate

[4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate (PubChem CID 136786487) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate.

Molecular Properties

Compound Name[4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate
PubChem CID136786487
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name[4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(CCCC)cc3)c(O)c2)c(OCCCC)c1
InChIInChI=1S/C32H39NO5/c1-4-7-10-24-11-14-26(15-12-24)33-23-25-13-16-28(21-30(25)34)38-32(35)29-18-17-27(36-19-8-5-2)22-31(29)37-20-9-6-3/h11-18,21-23,34H,4-10,19-20H2,1-3H3/b33-23+
InChIKeyHPZKPTXUICVXJD-GZZLJNBRSA-N
XLogP8.06
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 58.06
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

5-hexoxy-2-[(4-hexylphenyl)iminomethyl]phenol
CID 4594157
2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
CID 136819970
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
5-propoxy-2-[(4-propylphenyl)iminomethyl]phenol
CID 137158267
[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
2-[(4-ethylphenyl)iminomethyl]-5-propoxyphenol
CID 135699896
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate?
The IUPAC name of [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate (CID 136786487) is [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate.
What is the SMILES notation for [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate?
The canonical SMILES for [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(CCCC)cc3)c(O)c2)c(OCCCC)c1.
What is the InChIKey of [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate?
The InChIKey is HPZKPTXUICVXJD-GZZLJNBRSA-N. The full InChI is InChI=1S/C32H39NO5/c1-4-7-10-24-11-14-26(15-12-24)33-23-25-13-16-28(21-30(25)34)38-32(35)29-18-17-27(36-19-8-5-2)22-31(29)37-20-9-6-3/h11-18,21-23,34H,4-10,19-20H2,1-3H3/b33-23+.
What are the key properties of [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate?
[4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate has a molecular weight of 517.67 g/mol, XLogP of 8.06, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butylphenyl)iminomethyl]-3-hydroxyphenyl] 2,4-dibutoxybenzoate is sourced from PubChem (CID 136786487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).