ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate

C27H29NO3 — CID 171975803

IUPACethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(CC(=O)CCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-3-31-27(30)23-14-16-24(17-15-23)28-26(22-12-9-20(2)10-13-22)19-25(29)18-11-21-7-5-4-6-8-21/h4-10,12-17,26,28H,3,11,18-19H2,1-2H3
InChIKeyYISNOURBCZUNGC-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.92
Rot. Bonds10

About ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate

ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate (PubChem CID 171975803) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate
PubChem CID171975803
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Nameethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(CC(=O)CCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-3-31-27(30)23-14-16-24(17-15-23)28-26(22-12-9-20(2)10-13-22)19-25(29)18-11-21-7-5-4-6-8-21/h4-10,12-17,26,28H,3,11,18-19H2,1-2H3
InChIKeyYISNOURBCZUNGC-UHFFFAOYSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[5-(6-methoxynaphthalen-2-yl)-1-(3-methylphenyl)-3-oxopentyl]amino]benzoate
CID 46239422
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 7033990
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid
CID 7474192
3-(4-ethoxyphenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 132592048
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
ethyl 4-[[3-(4-hydroxy-3-nitrophenyl)-3-oxo-1-phenylpropyl]amino]benzoate
CID 141204476
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate (CID 171975803) is ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate is CCOC(=O)c1ccc(NC(CC(=O)CCc2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate?
The InChIKey is YISNOURBCZUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-3-31-27(30)23-14-16-24(17-15-23)28-26(22-12-9-20(2)10-13-22)19-25(29)18-11-21-7-5-4-6-8-21/h4-10,12-17,26,28H,3,11,18-19H2,1-2H3.
What are the key properties of ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate?
ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate has a molecular weight of 415.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate is sourced from PubChem (CID 171975803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).