[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate

C38H45NO3 — CID 100955615

IUPAC[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C38H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-28-41-36-26-21-33(22-27-36)38(40)42-37-24-18-31(19-25-37)30-39-35-23-20-32-16-13-14-17-34(32)29-35/h13-14,16-27,29-30H,2-12,15,28H2,1H3/b39-30+
InChIKeyJCWXELOSYGYUST-DGTMVHHHSA-N
MW563.78 g/mol
LogP10.89
Rot. Bonds18

About [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate

[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate (PubChem CID 100955615) has the molecular formula C38H45NO3 and a molecular weight of 563.78 g/mol. Its IUPAC name is [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
PubChem CID100955615
Molecular FormulaC38H45NO3
Molecular Weight563.78 g/mol
Exact Mass563.34
IUPAC Name[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C38H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-28-41-36-26-21-33(22-27-36)38(40)42-37-24-18-31(19-25-37)30-39-35-23-20-32-16-13-14-17-34(32)29-35/h13-14,16-27,29-30H,2-12,15,28H2,1H3/b39-30+
InChIKeyJCWXELOSYGYUST-DGTMVHHHSA-N
XLogP10.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate 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

[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate
CID 101084547
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate (CID 100955615) is [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate?
The InChIKey is JCWXELOSYGYUST-DGTMVHHHSA-N. The full InChI is InChI=1S/C38H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-28-41-36-26-21-33(22-27-36)38(40)42-37-24-18-31(19-25-37)30-39-35-23-20-32-16-13-14-17-34(32)29-35/h13-14,16-27,29-30H,2-12,15,28H2,1H3/b39-30+.
What are the key properties of [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate?
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate has a molecular weight of 563.78 g/mol, XLogP of 10.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 100955615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).