ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate

C34H37NO5 — CID 20685431

IUPACethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate
SMILESCCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2)cc1
InChIInChI=1S/C34H37NO5/c1-3-38-33(37)19-20-34(2,28-9-13-30(36)14-10-28)29-11-17-32(18-12-29)40-24-27-6-4-5-26(21-27)23-39-31-15-7-25(22-35)8-16-31/h4-18,21,36H,3,19-20,22-24,35H2,1-2H3
InChIKeyWHCJEMATPWYWMD-UHFFFAOYSA-N
MW539.67 g/mol
LogP6.66
Rot. Bonds13

About ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate

ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate (PubChem CID 20685431) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate
PubChem CID20685431
Molecular FormulaC34H37NO5
Molecular Weight539.67 g/mol
Exact Mass539.27
IUPAC Nameethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate
SMILESCCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2)cc1
InChIInChI=1S/C34H37NO5/c1-3-38-33(37)19-20-34(2,28-9-13-30(36)14-10-28)29-11-17-32(18-12-29)40-24-27-6-4-5-26(21-27)23-39-31-15-7-25(22-35)8-16-31/h4-18,21,36H,3,19-20,22-24,35H2,1-2H3
InChIKeyWHCJEMATPWYWMD-UHFFFAOYSA-N
XLogP6.66
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate?
The IUPAC name of ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate (CID 20685431) is ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate.
What is the SMILES notation for ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate?
The canonical SMILES for ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate is CCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2)cc1.
What is the InChIKey of ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate?
The InChIKey is WHCJEMATPWYWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO5/c1-3-38-33(37)19-20-34(2,28-9-13-30(36)14-10-28)29-11-17-32(18-12-29)40-24-27-6-4-5-26(21-27)23-39-31-15-7-25(22-35)8-16-31/h4-18,21,36H,3,19-20,22-24,35H2,1-2H3.
What are the key properties of ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate?
ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate has a molecular weight of 539.67 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]-4-(4-hydroxyphenyl)pentanoate is sourced from PubChem (CID 20685431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).