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

C25H25NO3 — CID 101016503

IUPAC[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
SMILESCOc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C25H25NO3/c1-25(2,3)20-9-7-19(8-10-20)24(27)29-23-15-11-21(12-16-23)26-17-18-5-13-22(28-4)14-6-18/h5-17H,1-4H3/b26-17+
InChIKeyBDBLAXVWNGWQIA-YZSQISJMSA-N
MW387.48 g/mol
LogP5.96
Rot. Bonds5

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

[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate (PubChem CID 101016503) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
PubChem CID101016503
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
SMILESCOc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C25H25NO3/c1-25(2,3)20-9-7-19(8-10-20)24(27)29-23-15-11-21(12-16-23)26-17-18-5-13-22(28-4)14-6-18/h5-17H,1-4H3/b26-17+
InChIKeyBDBLAXVWNGWQIA-YZSQISJMSA-N
XLogP5.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate (CID 101016503) is [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate is COc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
The InChIKey is BDBLAXVWNGWQIA-YZSQISJMSA-N. The full InChI is InChI=1S/C25H25NO3/c1-25(2,3)20-9-7-19(8-10-20)24(27)29-23-15-11-21(12-16-23)26-17-18-5-13-22(28-4)14-6-18/h5-17H,1-4H3/b26-17+.
What are the key properties of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate?
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate has a molecular weight of 387.48 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 101016503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).