methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate

C44H48O8 — CID 20730935

IUPACmethyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(/C=C/C(=O)OC)cc4OC)cc3)ccc2c1
InChIInChI=1S/C44H48O8/c1-4-43(45)52-30-12-8-6-10-28-50-40-24-21-37-31-35(15-20-38(37)33-40)14-13-34-16-22-39(23-17-34)49-27-9-5-7-11-29-51-41-25-18-36(32-42(41)47-2)19-26-44(46)48-3/h4,15-26,31-33H,1,5-12,27-30H2,2-3H3/b26-19+
InChIKeyUXMYWKMKSWQGBZ-LGUFXXKBSA-N
MW704.86 g/mol
LogP9.12
Rot. Bonds21

About methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate (PubChem CID 20730935) has the molecular formula C44H48O8 and a molecular weight of 704.86 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
PubChem CID20730935
Molecular FormulaC44H48O8
Molecular Weight704.86 g/mol
Exact Mass704.33
IUPAC Namemethyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(/C=C/C(=O)OC)cc4OC)cc3)ccc2c1
InChIInChI=1S/C44H48O8/c1-4-43(45)52-30-12-8-6-10-28-50-40-24-21-37-31-35(15-20-38(37)33-40)14-13-34-16-22-39(23-17-34)49-27-9-5-7-11-29-51-41-25-18-36(32-42(41)47-2)19-26-44(46)48-3/h4,15-26,31-33H,1,5-12,27-30H2,2-3H3/b26-19+
InChIKeyUXMYWKMKSWQGBZ-LGUFXXKBSA-N
XLogP9.12
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
CID 167443041
methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
CID 69107224
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
4-[2-methoxy-4-[(E)-3-[4-[[(E)-3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 58444525
(E)-3-[6-(8-prop-2-enoyloxyoctoxy)naphthalen-2-yl]prop-2-enoic acid
CID 144827008
methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate
CID 69041083
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate
CID 167443087

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate (CID 20730935) is methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(/C=C/C(=O)OC)cc4OC)cc3)ccc2c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate?
The InChIKey is UXMYWKMKSWQGBZ-LGUFXXKBSA-N. The full InChI is InChI=1S/C44H48O8/c1-4-43(45)52-30-12-8-6-10-28-50-40-24-21-37-31-35(15-20-38(37)33-40)14-13-34-16-22-39(23-17-34)49-27-9-5-7-11-29-51-41-25-18-36(32-42(41)47-2)19-26-44(46)48-3/h4,15-26,31-33H,1,5-12,27-30H2,2-3H3/b26-19+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate has a molecular weight of 704.86 g/mol, XLogP of 9.12, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 20730935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).