propyl 4-[(4-bromophenyl)methylideneamino]benzoate

C17H16BrNO2 — CID 2243695

IUPACpropyl 4-[(4-bromophenyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO2/c1-2-11-21-17(20)14-5-9-16(10-6-14)19-12-13-3-7-15(18)8-4-13/h3-10,12H,2,11H2,1H3/b19-12+
InChIKeyIPOICTANDVXVTC-XDHOZWIPSA-N
MW346.22 g/mol
LogP4.77
Rot. Bonds5

About propyl 4-[(4-bromophenyl)methylideneamino]benzoate

propyl 4-[(4-bromophenyl)methylideneamino]benzoate (PubChem CID 2243695) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is propyl 4-[(4-bromophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-bromophenyl)methylideneamino]benzoate
PubChem CID2243695
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Namepropyl 4-[(4-bromophenyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO2/c1-2-11-21-17(20)14-5-9-16(10-6-14)19-12-13-3-7-15(18)8-4-13/h3-10,12H,2,11H2,1H3/b19-12+
InChIKeyIPOICTANDVXVTC-XDHOZWIPSA-N
XLogP4.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
propyl 4-(4-bromophenyl)benzoate
CID 54182451
octyl 4-(benzylideneamino)benzoate
CID 21231557
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate
CID 4506434
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-bromophenyl)methylideneamino]benzoate?
The IUPAC name of propyl 4-[(4-bromophenyl)methylideneamino]benzoate (CID 2243695) is propyl 4-[(4-bromophenyl)methylideneamino]benzoate.
What is the SMILES notation for propyl 4-[(4-bromophenyl)methylideneamino]benzoate?
The canonical SMILES for propyl 4-[(4-bromophenyl)methylideneamino]benzoate is CCCOC(=O)c1ccc(/N=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of propyl 4-[(4-bromophenyl)methylideneamino]benzoate?
The InChIKey is IPOICTANDVXVTC-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-2-11-21-17(20)14-5-9-16(10-6-14)19-12-13-3-7-15(18)8-4-13/h3-10,12H,2,11H2,1H3/b19-12+.
What are the key properties of propyl 4-[(4-bromophenyl)methylideneamino]benzoate?
propyl 4-[(4-bromophenyl)methylideneamino]benzoate has a molecular weight of 346.22 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-bromophenyl)methylideneamino]benzoate is sourced from PubChem (CID 2243695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).