methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C39H36N2O7 — CID 66912656

IUPACmethyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCC(=O)Nc2ccccc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C39H36N2O7/c1-45-33-12-8-11-30(24-33)34-13-6-7-14-35(34)40-37(42)26-48-32-21-17-29(18-22-32)38(43)41-36(39(44)46-2)23-27-15-19-31(20-16-27)47-25-28-9-4-3-5-10-28/h3-22,24,36H,23,25-26H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyWJHAIGSIYJFXNG-UHFFFAOYSA-N
MW644.72 g/mol
LogP6.47
Rot. Bonds14

About methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 66912656) has the molecular formula C39H36N2O7 and a molecular weight of 644.72 g/mol. Its IUPAC name is methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID66912656
Molecular FormulaC39H36N2O7
Molecular Weight644.72 g/mol
Exact Mass644.25
IUPAC Namemethyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCC(=O)Nc2ccccc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C39H36N2O7/c1-45-33-12-8-11-30(24-33)34-13-6-7-14-35(34)40-37(42)26-48-32-21-17-29(18-22-32)38(43)41-36(39(44)46-2)23-27-15-19-31(20-16-27)47-25-28-9-4-3-5-10-28/h3-22,24,36H,23,25-26H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyWJHAIGSIYJFXNG-UHFFFAOYSA-N
XLogP6.47
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
methyl (2R)-3-hydroxy-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]propanoate
CID 9277684
methyl 3-phenyl-2-[[3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate
CID 58748843
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 58646642
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
CID 41263642
1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 159483758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 66912656) is methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCC(=O)Nc2ccccc2-c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is WJHAIGSIYJFXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O7/c1-45-33-12-8-11-30(24-33)34-13-6-7-14-35(34)40-37(42)26-48-32-21-17-29(18-22-32)38(43)41-36(39(44)46-2)23-27-15-19-31(20-16-27)47-25-28-9-4-3-5-10-28/h3-22,24,36H,23,25-26H2,1-2H3,(H,40,42)(H,41,43).
What are the key properties of methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 644.72 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[2-(3-methoxyphenyl)anilino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 66912656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).