methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate

C44H48O8 — CID 69107224

IUPACmethyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)Oc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(/C=C/C(=O)OC)cc4OC)cc3)ccc2c1
InChIInChI=1S/C44H48O8/c1-5-7-10-13-44(52-42(45)6-2)51-39-25-22-36-30-34(16-21-37(36)32-39)15-14-33-17-23-38(24-18-33)49-28-11-8-9-12-29-50-40-26-19-35(31-41(40)47-3)20-27-43(46)48-4/h6,16-27,30-32,44H,2,5,7-13,28-29H2,1,3-4H3/b27-20+
InChIKeyPWMSFEHEPJIUQM-NHFJDJAPSA-N
MW704.86 g/mol
LogP9.47
Rot. Bonds20

About methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate (PubChem CID 69107224) 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-(1-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-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
PubChem CID69107224
Molecular FormulaC44H48O8
Molecular Weight704.86 g/mol
Exact Mass704.33
IUPAC Namemethyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)Oc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(/C=C/C(=O)OC)cc4OC)cc3)ccc2c1
InChIInChI=1S/C44H48O8/c1-5-7-10-13-44(52-42(45)6-2)51-39-25-22-36-30-34(16-21-37(36)32-39)15-14-33-17-23-38(24-18-33)49-28-11-8-9-12-29-50-40-26-19-35(31-41(40)47-3)20-27-43(46)48-4/h6,16-27,30-32,44H,2,5,7-13,28-29H2,1,3-4H3/b27-20+
InChIKeyPWMSFEHEPJIUQM-NHFJDJAPSA-N
XLogP9.47
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

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
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 176764622
methyl 3-[4-(1-prop-1-en-2-yloxyhexoxy)phenyl]prop-2-enoate
CID 67981109
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981387
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
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
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-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-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate (CID 69107224) is methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-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-(1-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-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate is C=CC(=O)OC(CCCCC)Oc1ccc2cc(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-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate?
The InChIKey is PWMSFEHEPJIUQM-NHFJDJAPSA-N. The full InChI is InChI=1S/C44H48O8/c1-5-7-10-13-44(52-42(45)6-2)51-39-25-22-36-30-34(16-21-37(36)32-39)15-14-33-17-23-38(24-18-33)49-28-11-8-9-12-29-50-40-26-19-35(31-41(40)47-3)20-27-43(46)48-4/h6,16-27,30-32,44H,2,5,7-13,28-29H2,1,3-4H3/b27-20+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate has a molecular weight of 704.86 g/mol, XLogP of 9.47, 20 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-(1-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 69107224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).