(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate

C29H31NO4 — CID 171158864

IUPAC(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(C=O)c3)cc2)cc1
InChIInChI=1S/C29H31NO4/c1-2-3-4-5-6-7-19-33-27-17-15-26(16-18-27)30-21-23-11-13-25(14-12-23)29(32)34-28-10-8-9-24(20-28)22-31/h8-18,20-22H,2-7,19H2,1H3/b30-21+
InChIKeyWUKNPGCGNDCJQV-MWAVMZGNSA-N
MW457.57 g/mol
LogP7.21
Rot. Bonds13

About (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate

(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate (PubChem CID 171158864) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
PubChem CID171158864
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(C=O)c3)cc2)cc1
InChIInChI=1S/C29H31NO4/c1-2-3-4-5-6-7-19-33-27-17-15-26(16-18-27)30-21-23-11-13-25(14-12-23)29(32)34-28-10-8-9-24(20-28)22-31/h8-18,20-22H,2-7,19H2,1H3/b30-21+
InChIKeyWUKNPGCGNDCJQV-MWAVMZGNSA-N
XLogP7.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[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
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate?
The IUPAC name of (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate (CID 171158864) is (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(C=O)c3)cc2)cc1.
What is the InChIKey of (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate?
The InChIKey is WUKNPGCGNDCJQV-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H31NO4/c1-2-3-4-5-6-7-19-33-27-17-15-26(16-18-27)30-21-23-11-13-25(14-12-23)29(32)34-28-10-8-9-24(20-28)22-31/h8-18,20-22H,2-7,19H2,1H3/b30-21+.
What are the key properties of (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate?
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate has a molecular weight of 457.57 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 171158864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).