ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate

C40H39NO6 — CID 66912851

IUPACethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc(OCc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C40H39NO6/c1-2-44-39(42)24-25-41(27-31-16-20-36(21-17-31)45-28-32-10-5-3-6-11-32)40(43)35-18-22-37(23-19-35)46-30-34-14-9-15-38(26-34)47-29-33-12-7-4-8-13-33/h3-23,26H,2,24-25,27-30H2,1H3
InChIKeyFMMIDKLHWFWJRV-UHFFFAOYSA-N
MW629.75 g/mol
LogP8.02
Rot. Bonds16

About ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate

ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate (PubChem CID 66912851) has the molecular formula C40H39NO6 and a molecular weight of 629.75 g/mol. Its IUPAC name is ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
PubChem CID66912851
Molecular FormulaC40H39NO6
Molecular Weight629.75 g/mol
Exact Mass629.28
IUPAC Nameethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc(OCc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C40H39NO6/c1-2-44-39(42)24-25-41(27-31-16-20-36(21-17-31)45-28-32-10-5-3-6-11-32)40(43)35-18-22-37(23-19-35)46-30-34-14-9-15-38(26-34)47-29-33-12-7-4-8-13-33/h3-23,26H,2,24-25,27-30H2,1H3
InChIKeyFMMIDKLHWFWJRV-UHFFFAOYSA-N
XLogP8.02
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912964
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
CID 66912637
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737
4-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42705023
N-benzyl-N-(2-cyanoethyl)-3-phenylmethoxybenzamide
CID 43911798
3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate
CID 157099227

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate (CID 66912851) is ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc(OCc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
The InChIKey is FMMIDKLHWFWJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO6/c1-2-44-39(42)24-25-41(27-31-16-20-36(21-17-31)45-28-32-10-5-3-6-11-32)40(43)35-18-22-37(23-19-35)46-30-34-14-9-15-38(26-34)47-29-33-12-7-4-8-13-33/h3-23,26H,2,24-25,27-30H2,1H3.
What are the key properties of ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate has a molecular weight of 629.75 g/mol, XLogP of 8.02, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 66912851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).