[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate

C28H31NO4 — CID 136734504

IUPAC[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C)cc3)c(O)c2)cc1
InChIInChI=1S/C28H31NO4/c1-3-4-5-6-7-18-32-25-15-10-22(11-16-25)28(31)33-26-17-12-23(27(30)19-26)20-29-24-13-8-21(2)9-14-24/h8-17,19-20,30H,3-7,18H2,1-2H3/b29-20+
InChIKeyYXJZYYJUIHPYFR-ZTKZIYFRSA-N
MW445.56 g/mol
LogP7.02
Rot. Bonds11

About [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate

[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate (PubChem CID 136734504) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
PubChem CID136734504
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C)cc3)c(O)c2)cc1
InChIInChI=1S/C28H31NO4/c1-3-4-5-6-7-18-32-25-15-10-22(11-16-25)28(31)33-26-17-12-23(27(30)19-26)20-29-24-13-8-21(2)9-14-24/h8-17,19-20,30H,3-7,18H2,1-2H3/b29-20+
InChIKeyYXJZYYJUIHPYFR-ZTKZIYFRSA-N
XLogP7.02
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 57.02
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
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[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
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136776930
[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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate (CID 136734504) is [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C)cc3)c(O)c2)cc1.
What is the InChIKey of [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate?
The InChIKey is YXJZYYJUIHPYFR-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H31NO4/c1-3-4-5-6-7-18-32-25-15-10-22(11-16-25)28(31)33-26-17-12-23(27(30)19-26)20-29-24-13-8-21(2)9-14-24/h8-17,19-20,30H,3-7,18H2,1-2H3/b29-20+.
What are the key properties of [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate?
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate has a molecular weight of 445.56 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 136734504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).