[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate

C33H35NO4 — CID 101084547

IUPAC[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3)cc2OC)cc1
InChIInChI=1S/C33H35NO4/c1-3-4-5-6-7-10-21-37-30-18-15-27(16-19-30)33(35)38-31-20-13-25(22-32(31)36-2)24-34-29-17-14-26-11-8-9-12-28(26)23-29/h8-9,11-20,22-24H,3-7,10,21H2,1-2H3/b34-24+
InChIKeyYTNCYTGOFVCPLV-JGRMKTMXSA-N
MW509.65 g/mol
LogP8.56
Rot. Bonds13

About [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate

[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate (PubChem CID 101084547) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate
PubChem CID101084547
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3)cc2OC)cc1
InChIInChI=1S/C33H35NO4/c1-3-4-5-6-7-10-21-37-30-18-15-27(16-19-30)33(35)38-31-20-13-25(22-32(31)36-2)24-34-29-17-14-26-11-8-9-12-28(26)23-29/h8-9,11-20,22-24H,3-7,10,21H2,1-2H3/b34-24+
InChIKeyYTNCYTGOFVCPLV-JGRMKTMXSA-N
XLogP8.56
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 58.56
H-Bond Donors ≤ 50
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

[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate?
The IUPAC name of [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate (CID 101084547) is [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate.
What is the SMILES notation for [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate?
The canonical SMILES for [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4ccccc4c3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate?
The InChIKey is YTNCYTGOFVCPLV-JGRMKTMXSA-N. The full InChI is InChI=1S/C33H35NO4/c1-3-4-5-6-7-10-21-37-30-18-15-27(16-19-30)33(35)38-31-20-13-25(22-32(31)36-2)24-34-29-17-14-26-11-8-9-12-28(26)23-29/h8-9,11-20,22-24H,3-7,10,21H2,1-2H3/b34-24+.
What are the key properties of [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate?
[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate has a molecular weight of 509.65 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate is sourced from PubChem (CID 101084547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).