[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate

C32H32O6 — CID 118881585

IUPAC[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C(C)=C(\C)Oc1ccc(-c2ccc(O/C(C)=C(\C)OC(=O)C(=C)C)c3ccccc23)cc1
InChIInChI=1S/C32H32O6/c1-19(2)31(33)37-23(7)21(5)35-26-15-13-25(14-16-26)27-17-18-30(29-12-10-9-11-28(27)29)36-22(6)24(8)38-32(34)20(3)4/h9-18H,1,3H2,2,4-8H3/b23-21+,24-22+
InChIKeyDGEMYJPEKQILMP-MBALSZOMSA-N
MW512.60 g/mol
LogP8.01
Rot. Bonds9

About [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate

[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate (PubChem CID 118881585) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
PubChem CID118881585
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Name[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C(C)=C(\C)Oc1ccc(-c2ccc(O/C(C)=C(\C)OC(=O)C(=C)C)c3ccccc23)cc1
InChIInChI=1S/C32H32O6/c1-19(2)31(33)37-23(7)21(5)35-26-15-13-25(14-16-26)27-17-18-30(29-12-10-9-11-28(27)29)36-22(6)24(8)38-32(34)20(3)4/h9-18H,1,3H2,2,4-8H3/b23-21+,24-22+
InChIKeyDGEMYJPEKQILMP-MBALSZOMSA-N
XLogP8.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
CID 146664163
3-[6-[4-[6-[3-(2-methylprop-2-enoyloxy)but-2-en-2-yloxy]naphthalen-2-yl]phenyl]naphthalen-2-yl]oxybut-2-en-2-yl 2-methylprop-2-enoate
CID 160683085
[(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
CID 130304914
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
[4-[1-(2-methylprop-2-enoyloxy)ethoxy]naphthalen-1-yl] 2-methylprop-2-enoate
CID 139636295
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
(4-dibenzofuran-4-ylphenyl) 2-methylprop-2-enoate
CID 67087505
[(E)-3-[4-(4-ethyl-2-methylphenyl)-3-methylphenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
CID 130304905
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130145

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate (CID 118881585) is [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O/C(C)=C(\C)Oc1ccc(-c2ccc(O/C(C)=C(\C)OC(=O)C(=C)C)c3ccccc23)cc1.
What is the InChIKey of [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The InChIKey is DGEMYJPEKQILMP-MBALSZOMSA-N. The full InChI is InChI=1S/C32H32O6/c1-19(2)31(33)37-23(7)21(5)35-26-15-13-25(14-16-26)27-17-18-30(29-12-10-9-11-28(27)29)36-22(6)24(8)38-32(34)20(3)4/h9-18H,1,3H2,2,4-8H3/b23-21+,24-22+.
What are the key properties of [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 118881585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).