[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate

C28H32N2O3 — CID 101361121

IUPAC[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H32N2O3/c1-4-5-6-7-20-32-26-16-10-23(11-17-26)28(31)33-27-18-12-24(13-19-27)29-21-22-8-14-25(15-9-22)30(2)3/h8-19,21H,4-7,20H2,1-3H3/b29-21+
InChIKeySBNBLABDWFNVAG-XHLNEMQHSA-N
MW444.58 g/mol
LogP6.68
Rot. Bonds11

About [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate

[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate (PubChem CID 101361121) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
PubChem CID101361121
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H32N2O3/c1-4-5-6-7-20-32-26-16-10-23(11-17-26)28(31)33-27-18-12-24(13-19-27)29-21-22-8-14-25(15-9-22)30(2)3/h8-19,21H,4-7,20H2,1-3H3/b29-21+
InChIKeySBNBLABDWFNVAG-XHLNEMQHSA-N
XLogP6.68
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.68
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-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[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-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate (CID 101361121) is [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate?
The InChIKey is SBNBLABDWFNVAG-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-5-6-7-20-32-26-16-10-23(11-17-26)28(31)33-27-18-12-24(13-19-27)29-21-22-8-14-25(15-9-22)30(2)3/h8-19,21H,4-7,20H2,1-3H3/b29-21+.
What are the key properties of [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate?
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate has a molecular weight of 444.58 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 101361121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).