ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate

C21H28N2O2 — CID 142314652

IUPACethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2ccc(NNC)c(C(C)C)c2)c1
InChIInChI=1S/C21H28N2O2/c1-5-25-21(24)12-9-16-7-6-8-17(13-16)18-10-11-20(23-22-4)19(14-18)15(2)3/h6-8,10-11,13-15,22-23H,5,9,12H2,1-4H3
InChIKeyODKWONJVFBSAMR-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.52
Rot. Bonds8

About ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate

ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate (PubChem CID 142314652) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate
PubChem CID142314652
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nameethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2ccc(NNC)c(C(C)C)c2)c1
InChIInChI=1S/C21H28N2O2/c1-5-25-21(24)12-9-16-7-6-8-17(13-16)18-10-11-20(23-22-4)19(14-18)15(2)3/h6-8,10-11,13-15,22-23H,5,9,12H2,1-4H3
InChIKeyODKWONJVFBSAMR-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[4-(3-methylpyrazol-1-yl)-3-propan-2-ylphenyl]phenyl]propanoate
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ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 3-[4-hydroxy-3-(3-propylphenyl)phenyl]propanoate
CID 166450114
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
CID 134632659
ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
CID 118307612
ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
CID 59219235
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate
CID 171078750
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate (CID 142314652) is ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate is CCOC(=O)CCc1cccc(-c2ccc(NNC)c(C(C)C)c2)c1.
What is the InChIKey of ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate?
The InChIKey is ODKWONJVFBSAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-25-21(24)12-9-16-7-6-8-17(13-16)18-10-11-20(23-22-4)19(14-18)15(2)3/h6-8,10-11,13-15,22-23H,5,9,12H2,1-4H3.
What are the key properties of ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate?
ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate has a molecular weight of 340.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate is sourced from PubChem (CID 142314652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).