[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate

C41H40O9 — CID 141224397

IUPAC[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1cc(OC)cc(OCCC(OC(=O)C(=C)C)Oc2cccc3ccccc23)c1)Oc1cccc2ccccc12
InChIInChI=1S/C41H40O9/c1-27(2)40(42)49-38(47-36-18-10-14-29-12-6-8-16-34(29)36)20-22-45-32-24-31(44-5)25-33(26-32)46-23-21-39(50-41(43)28(3)4)48-37-19-11-15-30-13-7-9-17-35(30)37/h6-19,24-26,38-39H,1,3,20-23H2,2,4-5H3
InChIKeyJHBKESDHWFMVPR-UHFFFAOYSA-N
MW676.76 g/mol
LogP8.59
Rot. Bonds17

About [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate

[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate (PubChem CID 141224397) has the molecular formula C41H40O9 and a molecular weight of 676.76 g/mol. Its IUPAC name is [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
PubChem CID141224397
Molecular FormulaC41H40O9
Molecular Weight676.76 g/mol
Exact Mass676.27
IUPAC Name[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1cc(OC)cc(OCCC(OC(=O)C(=C)C)Oc2cccc3ccccc23)c1)Oc1cccc2ccccc12
InChIInChI=1S/C41H40O9/c1-27(2)40(42)49-38(47-36-18-10-14-29-12-6-8-16-34(29)36)20-22-45-32-24-31(44-5)25-33(26-32)46-23-21-39(50-41(43)28(3)4)48-37-19-11-15-30-13-7-9-17-35(30)37/h6-19,24-26,38-39H,1,3,20-23H2,2,4-5H3
InChIKeyJHBKESDHWFMVPR-UHFFFAOYSA-N
XLogP8.59
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate (CID 141224397) is [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1cc(OC)cc(OCCC(OC(=O)C(=C)C)Oc2cccc3ccccc23)c1)Oc1cccc2ccccc12.
What is the InChIKey of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?
The InChIKey is JHBKESDHWFMVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O9/c1-27(2)40(42)49-38(47-36-18-10-14-29-12-6-8-16-34(29)36)20-22-45-32-24-31(44-5)25-33(26-32)46-23-21-39(50-41(43)28(3)4)48-37-19-11-15-30-13-7-9-17-35(30)37/h6-19,24-26,38-39H,1,3,20-23H2,2,4-5H3.
What are the key properties of [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate?
[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate has a molecular weight of 676.76 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).