methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate

C32H30N2O6 — CID 158867774

IUPACmethyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1.COC(=O)c1ccc(CCc2ccc(N)cc2)cc1
InChIInChI=1S/C16H13NO4.C16H17NO2/c1-21-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)17(19)20;1-19-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11H,1H3;4-11H,2-3,17H2,1H3/b3-2+;
InChIKeyJBLNYEHGBYNKBG-SQQVDAMQSA-N
MW538.60 g/mol
LogP6.39
Rot. Bonds8

About methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate

methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate (PubChem CID 158867774) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
PubChem CID158867774
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Namemethyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1.COC(=O)c1ccc(CCc2ccc(N)cc2)cc1
InChIInChI=1S/C16H13NO4.C16H17NO2/c1-21-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)17(19)20;1-19-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11H,1H3;4-11H,2-3,17H2,1H3/b3-2+;
InChIKeyJBLNYEHGBYNKBG-SQQVDAMQSA-N
XLogP6.39
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
methyl 4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-2-methylsulfonyl-1-[2-(4-nitrophenyl)ethyl]pyrrole-3-carboxylate
CID 10673322
methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate
CID 159173410
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
ethyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
The IUPAC name of methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate (CID 158867774) is methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1.COC(=O)c1ccc(CCc2ccc(N)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
The InChIKey is JBLNYEHGBYNKBG-SQQVDAMQSA-N. The full InChI is InChI=1S/C16H13NO4.C16H17NO2/c1-21-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)17(19)20;1-19-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11H,1H3;4-11H,2-3,17H2,1H3/b3-2+;.
What are the key properties of methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate has a molecular weight of 538.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate is sourced from PubChem (CID 158867774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).