[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine

C41H41NO7 — CID 145298479

IUPAC[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine
SMILES[H]/N=C/c1cc(CCc2ccc(OCc3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OCc1ccc(OC=C)cc1
InChIInChI=1S/C41H41NO7/c1-3-44-36-14-8-31(9-15-36)26-47-38-17-10-29(21-35(38)25-42)5-6-30-11-18-39(40(23-30)43-2)48-27-32-7-12-34-24-37(16-13-33(34)22-32)45-19-4-20-46-41-28-49-41/h3,7-18,21-25,41-42H,1,4-6,19-20,26-28H2,2H3/b42-25+
InChIKeyLWNSIOXNBHYXRK-QYXAQCCZSA-N
MW659.78 g/mol
LogP8.45
Rot. Bonds19

About [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine

[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine (PubChem CID 145298479) has the molecular formula C41H41NO7 and a molecular weight of 659.78 g/mol. Its IUPAC name is [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine.

Molecular Properties

Compound Name[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine
PubChem CID145298479
Molecular FormulaC41H41NO7
Molecular Weight659.78 g/mol
Exact Mass659.29
IUPAC Name[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine
SMILES[H]/N=C/c1cc(CCc2ccc(OCc3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OCc1ccc(OC=C)cc1
InChIInChI=1S/C41H41NO7/c1-3-44-36-14-8-31(9-15-36)26-47-38-17-10-29(21-35(38)25-42)5-6-30-11-18-39(40(23-30)43-2)48-27-32-7-12-34-24-37(16-13-33(34)22-32)45-19-4-20-46-41-28-49-41/h3,7-18,21-25,41-42H,1,4-6,19-20,26-28H2,2H3/b42-25+
InChIKeyLWNSIOXNBHYXRK-QYXAQCCZSA-N
XLogP8.45
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
CID 134189527
N-(4-ethenoxy-3-methylbutyl)-N-[(E)-[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 139445516
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propoxy]naphthalene
CID 2283204
[2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate
CID 129146528
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831
2-[[3-methoxy-4-[2-(4-prop-2-enoxyphenoxy)ethoxy]phenyl]methoxy]oxane
CID 102211763
1,2-bis[(4-methoxyphenyl)methoxy]-4-prop-2-enylbenzene
CID 54397178
(3S,5S)-5-butoxy-3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-methyl-1,2-oxazolidine
CID 7070351
2-[[4-[(4-ethenylphenyl)methoxymethyl]-2-methoxyphenoxy]methyl]oxirane
CID 164766765
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
4-[3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]propyl]morpholine
CID 170870151
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine?
The IUPAC name of [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine (CID 145298479) is [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine.
What is the SMILES notation for [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine?
The canonical SMILES for [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine is [H]/N=C/c1cc(CCc2ccc(OCc3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OCc1ccc(OC=C)cc1.
What is the InChIKey of [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine?
The InChIKey is LWNSIOXNBHYXRK-QYXAQCCZSA-N. The full InChI is InChI=1S/C41H41NO7/c1-3-44-36-14-8-31(9-15-36)26-47-38-17-10-29(21-35(38)25-42)5-6-30-11-18-39(40(23-30)43-2)48-27-32-7-12-34-24-37(16-13-33(34)22-32)45-19-4-20-46-41-28-49-41/h3,7-18,21-25,41-42H,1,4-6,19-20,26-28H2,2H3/b42-25+.
What are the key properties of [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine?
[2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine has a molecular weight of 659.78 g/mol, XLogP of 8.45, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethenoxyphenyl)methoxy]-5-[2-[3-methoxy-4-[[6-[3-(oxiran-2-yloxy)propoxy]naphthalen-2-yl]methoxy]phenyl]ethyl]phenyl]methanimine is sourced from PubChem (CID 145298479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).