methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate

C24H20N2O3 — CID 59297720

IUPACmethyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C24H20N2O3/c1-16(17-8-4-3-5-9-17)26-23(27)20-12-19(13-21(14-20)24(28)29-2)22-11-7-6-10-18(22)15-25/h3-14,16H,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyLAEYHWDBIHDUDD-MRXNPFEDSA-N
MW384.44 g/mol
LogP4.50
Rot. Bonds5

About methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate

methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate (PubChem CID 59297720) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
PubChem CID59297720
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Namemethyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C24H20N2O3/c1-16(17-8-4-3-5-9-17)26-23(27)20-12-19(13-21(14-20)24(28)29-2)22-11-7-6-10-18(22)15-25/h3-14,16H,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyLAEYHWDBIHDUDD-MRXNPFEDSA-N
XLogP4.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate
CID 91468652
3-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 141117062
3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide
CID 23647285
methyl 3-(methylcarbamoylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 59298009
methyl 2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 151768789
methyl 2,6-dichloro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 166506945
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11398402
3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
CID 42632721
3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoic acid;3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;dimethyl 5-(2-cyano-4-methylphenyl)benzene-1,3-dicarboxylate;methyl 3-(2-cyano-4-methylphenyl)-5-(hydroxymethyl)benzoate
CID 158148427
5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
CID 159120234
5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 143299889

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate (CID 59297720) is methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
The InChIKey is LAEYHWDBIHDUDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-16(17-8-4-3-5-9-17)26-23(27)20-12-19(13-21(14-20)24(28)29-2)22-11-7-6-10-18(22)15-25/h3-14,16H,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate?
methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate has a molecular weight of 384.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate is sourced from PubChem (CID 59297720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).