[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate

C28H30ClNO4 — CID 136694215

IUPAC[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Cl)cc3)c(O)c2)cc1
InChIInChI=1S/C28H30ClNO4/c1-2-3-4-5-6-7-18-33-25-15-8-21(9-16-25)28(32)34-26-17-10-22(27(31)19-26)20-30-24-13-11-23(29)12-14-24/h8-17,19-20,31H,2-7,18H2,1H3/b30-20+
InChIKeyASKQJHHTIZPPQY-TWKHWXDSSA-N
MW480.00 g/mol
LogP7.75
Rot. Bonds12

About [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate

[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate (PubChem CID 136694215) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
PubChem CID136694215
Molecular FormulaC28H30ClNO4
Molecular Weight480.00 g/mol
Exact Mass479.19
IUPAC Name[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Cl)cc3)c(O)c2)cc1
InChIInChI=1S/C28H30ClNO4/c1-2-3-4-5-6-7-18-33-25-15-8-21(9-16-25)28(32)34-26-17-10-22(27(31)19-26)20-30-24-13-11-23(29)12-14-24/h8-17,19-20,31H,2-7,18H2,1H3/b30-20+
InChIKeyASKQJHHTIZPPQY-TWKHWXDSSA-N
XLogP7.75
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 57.75
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[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
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[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-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate (CID 136694215) is [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Cl)cc3)c(O)c2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate?
The InChIKey is ASKQJHHTIZPPQY-TWKHWXDSSA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-2-3-4-5-6-7-18-33-25-15-8-21(9-16-25)28(32)34-26-17-10-22(27(31)19-26)20-30-24-13-11-23(29)12-14-24/h8-17,19-20,31H,2-7,18H2,1H3/b30-20+.
What are the key properties of [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate?
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate has a molecular weight of 480.00 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate is sourced from PubChem (CID 136694215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).