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

C40H39NO6 — CID 66912964

IUPACethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(OCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C40H39NO6/c1-2-44-39(42)23-24-41(27-31-19-21-36(22-20-31)45-28-32-11-5-3-6-12-32)40(43)35-16-10-18-38(26-35)47-30-34-15-9-17-37(25-34)46-29-33-13-7-4-8-14-33/h3-22,25-26H,2,23-24,27-30H2,1H3
InChIKeyDIORHWBFNLNTFL-UHFFFAOYSA-N
MW629.75 g/mol
LogP8.02
Rot. Bonds16

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

ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate (PubChem CID 66912964) has the molecular formula C40H39NO6 and a molecular weight of 629.75 g/mol. Its IUPAC name is ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
PubChem CID66912964
Molecular FormulaC40H39NO6
Molecular Weight629.75 g/mol
Exact Mass629.28
IUPAC Nameethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(OCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C40H39NO6/c1-2-44-39(42)23-24-41(27-31-19-21-36(22-20-31)45-28-32-11-5-3-6-12-32)40(43)35-16-10-18-38(26-35)47-30-34-15-9-17-37(25-34)46-29-33-13-7-4-8-14-33/h3-22,25-26H,2,23-24,27-30H2,1H3
InChIKeyDIORHWBFNLNTFL-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-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
N-benzyl-N-(2-cyanoethyl)-3-phenylmethoxybenzamide
CID 43911798
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
3-methoxy-N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42725516
N-(3-aminopropyl)-N-benzyl-3-propoxybenzamide;hydrochloride
CID 120649308
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate (CID 66912964) is ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(OCc2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
The InChIKey is DIORHWBFNLNTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO6/c1-2-44-39(42)23-24-41(27-31-19-21-36(22-20-31)45-28-32-11-5-3-6-12-32)40(43)35-16-10-18-38(26-35)47-30-34-15-9-17-37(25-34)46-29-33-13-7-4-8-14-33/h3-22,25-26H,2,23-24,27-30H2,1H3.
What are the key properties of ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate?
ethyl 3-[[3-[(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-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 66912964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).