[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate

C50H46O10 — CID 141224422

IUPAC[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1ccccc1-c1ccccc1OCCC(OC(=O)C(=C)C)Oc1ccc(Oc2ccccc2)cc1)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C50H46O10/c1-35(2)49(51)59-47(57-41-27-23-39(24-28-41)55-37-15-7-5-8-16-37)31-33-53-45-21-13-11-19-43(45)44-20-12-14-22-46(44)54-34-32-48(60-50(52)36(3)4)58-42-29-25-40(26-30-42)56-38-17-9-6-10-18-38/h5-30,47-48H,1,3,31-34H2,2,4H3
InChIKeyJINCFWUIDSKWKU-UHFFFAOYSA-N
MW806.91 g/mol
LogP11.52
Rot. Bonds21

About [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate

[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 141224422) has the molecular formula C50H46O10 and a molecular weight of 806.91 g/mol. Its IUPAC name is [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate
PubChem CID141224422
Molecular FormulaC50H46O10
Molecular Weight806.91 g/mol
Exact Mass806.31
IUPAC Name[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1ccccc1-c1ccccc1OCCC(OC(=O)C(=C)C)Oc1ccc(Oc2ccccc2)cc1)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C50H46O10/c1-35(2)49(51)59-47(57-41-27-23-39(24-28-41)55-37-15-7-5-8-16-37)31-33-53-45-21-13-11-19-43(45)44-20-12-14-22-46(44)54-34-32-48(60-50(52)36(3)4)58-42-29-25-40(26-30-42)56-38-17-9-6-10-18-38/h5-30,47-48H,1,3,31-34H2,2,4H3
InChIKeyJINCFWUIDSKWKU-UHFFFAOYSA-N
XLogP11.52
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate
CID 141224421
[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224428
[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224434
[3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224407
[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
CID 141224397
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095
1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
CID 176691620
1-[2-(2-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67609240
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
8-phenoxyoctan-3-yl 2-methylprop-2-enoate
CID 175400272

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate (CID 141224422) is [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1ccccc1-c1ccccc1OCCC(OC(=O)C(=C)C)Oc1ccc(Oc2ccccc2)cc1)Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is JINCFWUIDSKWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O10/c1-35(2)49(51)59-47(57-41-27-23-39(24-28-41)55-37-15-7-5-8-16-37)31-33-53-45-21-13-11-19-43(45)44-20-12-14-22-46(44)54-34-32-48(60-50(52)36(3)4)58-42-29-25-40(26-30-42)56-38-17-9-6-10-18-38/h5-30,47-48H,1,3,31-34H2,2,4H3.
What are the key properties of [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate?
[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 806.91 g/mol, XLogP of 11.52, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).