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

C44H42O8 — CID 141224428

IUPAC[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1cccc(OCCC(OC(=O)C(=C)C)Oc2ccc(-c3ccccc3)cc2)c1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H42O8/c1-31(2)43(45)51-41(49-37-22-18-35(19-23-37)33-12-7-5-8-13-33)26-28-47-39-16-11-17-40(30-39)48-29-27-42(52-44(46)32(3)4)50-38-24-20-36(21-25-38)34-14-9-6-10-15-34/h5-25,30,41-42H,1,3,26-29H2,2,4H3
InChIKeyCEIXWZXBYTWPAU-UHFFFAOYSA-N
MW698.81 g/mol
LogP9.61
Rot. Bonds18

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

[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 141224428) has the molecular formula C44H42O8 and a molecular weight of 698.81 g/mol. Its IUPAC name is [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
PubChem CID141224428
Molecular FormulaC44H42O8
Molecular Weight698.81 g/mol
Exact Mass698.29
IUPAC Name[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1cccc(OCCC(OC(=O)C(=C)C)Oc2ccc(-c3ccccc3)cc2)c1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H42O8/c1-31(2)43(45)51-41(49-37-22-18-35(19-23-37)33-12-7-5-8-13-33)26-28-47-39-16-11-17-40(30-39)48-29-27-42(52-44(46)32(3)4)50-38-24-20-36(21-25-38)34-14-9-6-10-15-34/h5-25,30,41-42H,1,3,26-29H2,2,4H3
InChIKeyCEIXWZXBYTWPAU-UHFFFAOYSA-N
XLogP9.61
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224407
[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-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate
CID 141224422
[3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate
CID 141224421
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
[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-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095
2-[2-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 118333861
1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
CID 176691620
N-[3-(3-methylbutoxy)phenyl]-2-(4-phenylphenoxy)butanamide
CID 17097350
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (CID 141224428) is [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1cccc(OCCC(OC(=O)C(=C)C)Oc2ccc(-c3ccccc3)cc2)c1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is CEIXWZXBYTWPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O8/c1-31(2)43(45)51-41(49-37-22-18-35(19-23-37)33-12-7-5-8-13-33)26-28-47-39-16-11-17-40(30-39)48-29-27-42(52-44(46)32(3)4)50-38-24-20-36(21-25-38)34-14-9-6-10-15-34/h5-25,30,41-42H,1,3,26-29H2,2,4H3.
What are the key properties of [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 698.81 g/mol, XLogP of 9.61, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).