methyl 4-[4-(anilinomethyl)phenyl]benzoate

C42H38N2O4 — CID 134537510

IUPACmethyl 4-[4-(anilinomethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNc3ccccc3)cc2)cc1.COC(=O)c1ccc(-c2ccc(CNc3ccccc3)cc2)cc1
InChIInChI=1S/2C21H19NO2/c2*1-24-21(23)19-13-11-18(12-14-19)17-9-7-16(8-10-17)15-22-20-5-3-2-4-6-20/h2*2-14,22H,15H2,1H3
InChIKeyPVYQERMRUDAQLA-UHFFFAOYSA-N
MW634.78 g/mol
LogP9.50
Rot. Bonds10

About methyl 4-[4-(anilinomethyl)phenyl]benzoate

methyl 4-[4-(anilinomethyl)phenyl]benzoate (PubChem CID 134537510) has the molecular formula C42H38N2O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is methyl 4-[4-(anilinomethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(anilinomethyl)phenyl]benzoate
PubChem CID134537510
Molecular FormulaC42H38N2O4
Molecular Weight634.78 g/mol
Exact Mass634.28
IUPAC Namemethyl 4-[4-(anilinomethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNc3ccccc3)cc2)cc1.COC(=O)c1ccc(-c2ccc(CNc3ccccc3)cc2)cc1
InChIInChI=1S/2C21H19NO2/c2*1-24-21(23)19-13-11-18(12-14-19)17-9-7-16(8-10-17)15-22-20-5-3-2-4-6-20/h2*2-14,22H,15H2,1H3
InChIKeyPVYQERMRUDAQLA-UHFFFAOYSA-N
XLogP9.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(3-anilinopropanoylamino)methyl]benzoate
CID 37251734
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
N-[(4-phenylphenyl)methyl]aniline
CID 10658964
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
tert-butyl 4-(benzylamino)benzoate
CID 67130530
methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
CID 62809754
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
CID 162080781
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(anilinomethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(anilinomethyl)phenyl]benzoate (CID 134537510) is methyl 4-[4-(anilinomethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(anilinomethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(anilinomethyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CNc3ccccc3)cc2)cc1.COC(=O)c1ccc(-c2ccc(CNc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-(anilinomethyl)phenyl]benzoate?
The InChIKey is PVYQERMRUDAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19NO2/c2*1-24-21(23)19-13-11-18(12-14-19)17-9-7-16(8-10-17)15-22-20-5-3-2-4-6-20/h2*2-14,22H,15H2,1H3.
What are the key properties of methyl 4-[4-(anilinomethyl)phenyl]benzoate?
methyl 4-[4-(anilinomethyl)phenyl]benzoate has a molecular weight of 634.78 g/mol, XLogP of 9.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(anilinomethyl)phenyl]benzoate is sourced from PubChem (CID 134537510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).