[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate

C28H31NO3 — CID 101016507

IUPAC[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
SMILESCCCCOc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO3/c1-5-6-19-31-25-15-7-21(8-16-25)20-29-24-13-17-26(18-14-24)32-27(30)22-9-11-23(12-10-22)28(2,3)4/h7-18,20H,5-6,19H2,1-4H3/b29-20+
InChIKeyMACDGLWCNKKTCV-ZTKZIYFRSA-N
MW429.56 g/mol
LogP7.13
Rot. Bonds8

About [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate

[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate (PubChem CID 101016507) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
PubChem CID101016507
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
SMILESCCCCOc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO3/c1-5-6-19-31-25-15-7-21(8-16-25)20-29-24-13-17-26(18-14-24)32-27(30)22-9-11-23(12-10-22)28(2,3)4/h7-18,20H,5-6,19H2,1-4H3/b29-20+
InChIKeyMACDGLWCNKKTCV-ZTKZIYFRSA-N
XLogP7.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 57.13
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-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate 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-[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-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
CID 101122145

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate (CID 101016507) is [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate is CCCCOc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
The InChIKey is MACDGLWCNKKTCV-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H31NO3/c1-5-6-19-31-25-15-7-21(8-16-25)20-29-24-13-17-26(18-14-24)32-27(30)22-9-11-23(12-10-22)28(2,3)4/h7-18,20H,5-6,19H2,1-4H3/b29-20+.
What are the key properties of [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate has a molecular weight of 429.56 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 101016507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).