[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate

C30H36N2O3 — CID 122390429

IUPAC[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(OC(=O)c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C30H36N2O3/c1-4-5-6-7-8-9-22-34-28-20-14-26(15-21-28)31-23-24-10-18-29(19-11-24)35-30(33)25-12-16-27(17-13-25)32(2)3/h10-21,23H,4-9,22H2,1-3H3/b31-23+
InChIKeyLLSUCUAPSGMMKB-UQRQXUALSA-N
MW472.63 g/mol
LogP7.46
Rot. Bonds13

About [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate

[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate (PubChem CID 122390429) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
PubChem CID122390429
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(OC(=O)c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C30H36N2O3/c1-4-5-6-7-8-9-22-34-28-20-14-26(15-21-28)31-23-24-10-18-29(19-11-24)35-30(33)25-12-16-27(17-13-25)32(2)3/h10-21,23H,4-9,22H2,1-3H3/b31-23+
InChIKeyLLSUCUAPSGMMKB-UQRQXUALSA-N
XLogP7.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.46
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-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[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-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615

Frequently Asked Questions

What is the IUPAC name of [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
The IUPAC name of [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate (CID 122390429) is [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(OC(=O)c3ccc(N(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
The InChIKey is LLSUCUAPSGMMKB-UQRQXUALSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-4-5-6-7-8-9-22-34-28-20-14-26(15-21-28)31-23-24-10-18-29(19-11-24)35-30(33)25-12-16-27(17-13-25)32(2)3/h10-21,23H,4-9,22H2,1-3H3/b31-23+.
What are the key properties of [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate has a molecular weight of 472.63 g/mol, XLogP of 7.46, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 122390429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).