[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate

C40H38O8 — CID 68949380

IUPAC[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(OCC(COc2cccc3ccccc23)OC(=O)C(=C)C)cc1)COc1cccc2ccccc12
InChIInChI=1S/C40H38O8/c1-27(2)39(41)47-33(25-45-37-17-9-13-29-11-5-7-15-35(29)37)23-43-31-19-21-32(22-20-31)44-24-34(48-40(42)28(3)4)26-46-38-18-10-14-30-12-6-8-16-36(30)38/h5-22,33-34H,1,3,23-26H2,2,4H3
InChIKeyDTBJGQJKQZTWMZ-UHFFFAOYSA-N
MW646.74 g/mol
LogP7.88
Rot. Bonds16

About [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate

[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate (PubChem CID 68949380) has the molecular formula C40H38O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate
PubChem CID68949380
Molecular FormulaC40H38O8
Molecular Weight646.74 g/mol
Exact Mass646.26
IUPAC Name[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(OCC(COc2cccc3ccccc23)OC(=O)C(=C)C)cc1)COc1cccc2ccccc12
InChIInChI=1S/C40H38O8/c1-27(2)39(41)47-33(25-45-37-17-9-13-29-11-5-7-15-35(29)37)23-43-31-19-21-32(22-20-31)44-24-34(48-40(42)28(3)4)26-46-38-18-10-14-30-12-6-8-16-36(30)38/h5-22,33-34H,1,3,23-26H2,2,4H3
InChIKeyDTBJGQJKQZTWMZ-UHFFFAOYSA-N
XLogP7.88
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322416
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322515
[(2R)-1-amino-3-naphthalen-1-yloxypropan-2-yl] acetate
CID 102063111
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
CID 141224397
[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095
methyl 4-hydroxy-2-methylidene-5-naphthalen-1-yloxypentanoate
CID 174959812
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-naphthalen-1-yloxypropan-2-yl] acetate
CID 10992414

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate (CID 68949380) is [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(COc1ccc(OCC(COc2cccc3ccccc23)OC(=O)C(=C)C)cc1)COc1cccc2ccccc12.
What is the InChIKey of [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is DTBJGQJKQZTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O8/c1-27(2)39(41)47-33(25-45-37-17-9-13-29-11-5-7-15-35(29)37)23-43-31-19-21-32(22-20-31)44-24-34(48-40(42)28(3)4)26-46-38-18-10-14-30-12-6-8-16-36(30)38/h5-22,33-34H,1,3,23-26H2,2,4H3.
What are the key properties of [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate?
[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 646.74 g/mol, XLogP of 7.88, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 68949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).