methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate

C31H30N2O5 — CID 90783614

IUPACmethyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N2O5/c1-36-31(35)25-14-12-23(13-15-25)20-32-29(22-37-21-24-8-4-2-5-9-24)30(34)33-26-16-18-28(19-17-26)38-27-10-6-3-7-11-27/h2-19,29,32H,20-22H2,1H3,(H,33,34)
InChIKeyUQLIISBIJSYZJQ-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.58
Rot. Bonds12

About methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate

methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate (PubChem CID 90783614) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate
PubChem CID90783614
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Namemethyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N2O5/c1-36-31(35)25-14-12-23(13-15-25)20-32-29(22-37-21-24-8-4-2-5-9-24)30(34)33-26-16-18-28(19-17-26)38-27-10-6-3-7-11-27/h2-19,29,32H,20-22H2,1H3,(H,33,34)
InChIKeyUQLIISBIJSYZJQ-UHFFFAOYSA-N
XLogP5.58
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
CID 25003955
[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]cyclopropanecarboxamide
CID 67009931
3-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pentanamide
CID 70641288
N-methyl-N-[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]benzamide
CID 45377161
2-chloro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]benzamide
CID 67010505
5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide
CID 89078446
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide
CID 143978875
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 70641256

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate (CID 90783614) is methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(COCc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate?
The InChIKey is UQLIISBIJSYZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-36-31(35)25-14-12-23(13-15-25)20-32-29(22-37-21-24-8-4-2-5-9-24)30(34)33-26-16-18-28(19-17-26)38-27-10-6-3-7-11-27/h2-19,29,32H,20-22H2,1H3,(H,33,34).
What are the key properties of methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate?
methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 90783614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).