[1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate

C50H46O8 — CID 76589276

IUPAC[1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate
SMILESCCC1(COc2ccc(C=CC(=O)Oc3ccc4ccccc4c3-c3c(OC(=O)C=Cc4ccc(OCC5(CC)COC5)cc4)ccc4ccccc34)cc2)COC1
InChIInChI=1S/C50H46O8/c1-3-49(29-53-30-49)33-55-39-21-13-35(14-22-39)17-27-45(51)57-43-25-19-37-9-5-7-11-41(37)47(43)48-42-12-8-6-10-38(42)20-26-44(48)58-46(52)28-18-36-15-23-40(24-16-36)56-34-50(4-2)31-54-32-50/h5-28H,3-4,29-34H2,1-2H3
InChIKeyXNSHTQSSTHCUSR-UHFFFAOYSA-N
MW774.91 g/mol
LogP10.51
Rot. Bonds15

About [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate

[1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 76589276) has the molecular formula C50H46O8 and a molecular weight of 774.91 g/mol. Its IUPAC name is [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate
PubChem CID76589276
Molecular FormulaC50H46O8
Molecular Weight774.91 g/mol
Exact Mass774.32
IUPAC Name[1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate
SMILESCCC1(COc2ccc(C=CC(=O)Oc3ccc4ccccc4c3-c3c(OC(=O)C=Cc4ccc(OCC5(CC)COC5)cc4)ccc4ccccc34)cc2)COC1
InChIInChI=1S/C50H46O8/c1-3-49(29-53-30-49)33-55-39-21-13-35(14-22-39)17-27-45(51)57-43-25-19-37-9-5-7-11-41(37)47(43)48-42-12-8-6-10-38(42)20-26-44(48)58-46(52)28-18-36-15-23-40(24-16-36)56-34-50(4-2)31-54-32-50/h5-28H,3-4,29-34H2,1-2H3
InChIKeyXNSHTQSSTHCUSR-UHFFFAOYSA-N
XLogP10.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675
[6-bromo-1-[6-bromo-2-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoate;[6-bromo-1-[6-bromo-2-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoate;[1-[2-[6-[(3-ethyloxetan-3-yl)methoxy]naphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[(3-ethyloxetan-3-yl)methoxy]naphthalene-2-carboxylate;[1-[2-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoate;[1-[2-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoate
CID 159441944
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
[4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate
CID 140904822
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
[1-[[2-(3-phenylprop-2-enoyloxy)naphthalen-1-yl]methyl]naphthalen-2-yl] 3-phenylprop-2-enoate
CID 582973
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl] 2-methylprop-2-enoate
CID 58862986
(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731126
(3-methyloxetan-3-yl)methyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76870391
2-(3-phenylprop-2-enoyloxy)naphthalene-1-carboxylic acid
CID 54563578
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate (CID 76589276) is [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate is CCC1(COc2ccc(C=CC(=O)Oc3ccc4ccccc4c3-c3c(OC(=O)C=Cc4ccc(OCC5(CC)COC5)cc4)ccc4ccccc34)cc2)COC1.
What is the InChIKey of [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is XNSHTQSSTHCUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O8/c1-3-49(29-53-30-49)33-55-39-21-13-35(14-22-39)17-27-45(51)57-43-25-19-37-9-5-7-11-41(37)47(43)48-42-12-8-6-10-38(42)20-26-44(48)58-46(52)28-18-36-15-23-40(24-16-36)56-34-50(4-2)31-54-32-50/h5-28H,3-4,29-34H2,1-2H3.
What are the key properties of [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate?
[1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 774.91 g/mol, XLogP of 10.51, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoyloxy]naphthalen-1-yl]naphthalen-2-yl] 3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 76589276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).