[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate

C31H45NO4 — CID 136721038

IUPAC[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCCCC)c(O)c2)cc1
InChIInChI=1S/C31H45NO4/c1-3-5-7-9-10-11-13-15-23-35-28-19-16-26(17-20-28)31(34)36-29-21-18-27(30(33)24-29)25-32-22-14-12-8-6-4-2/h16-21,24-25,33H,3-15,22-23H2,1-2H3/b32-25+
InChIKeyMQABUIKUIJYJGX-WGPBWIAQSA-N
MW495.70 g/mol
LogP8.52
Rot. Bonds19

About [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate

[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate (PubChem CID 136721038) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
PubChem CID136721038
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCCCC)c(O)c2)cc1
InChIInChI=1S/C31H45NO4/c1-3-5-7-9-10-11-13-15-23-35-28-19-16-26(17-20-28)31(34)36-29-21-18-27(30(33)24-29)25-32-22-14-12-8-6-4-2/h16-21,24-25,33H,3-15,22-23H2,1-2H3/b32-25+
InChIKeyMQABUIKUIJYJGX-WGPBWIAQSA-N
XLogP8.52
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 58.52
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'}

Analyze [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 136884093
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
CID 102078858
[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
CID 177478269

Frequently Asked Questions

What is the IUPAC name of [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate?
The IUPAC name of [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate (CID 136721038) is [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate?
The canonical SMILES for [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCCCC)c(O)c2)cc1.
What is the InChIKey of [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate?
The InChIKey is MQABUIKUIJYJGX-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H45NO4/c1-3-5-7-9-10-11-13-15-23-35-28-19-16-26(17-20-28)31(34)36-29-21-18-27(30(33)24-29)25-32-22-14-12-8-6-4-2/h16-21,24-25,33H,3-15,22-23H2,1-2H3/b32-25+.
What are the key properties of [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate?
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate has a molecular weight of 495.70 g/mol, XLogP of 8.52, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate is sourced from PubChem (CID 136721038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).