1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate

C25H32O4 — CID 134322515

IUPAC1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(CCC)cc1)COc1ccc(CCC)cc1
InChIInChI=1S/C25H32O4/c1-5-7-20-9-13-22(14-10-20)27-17-24(29-25(26)19(3)4)18-28-23-15-11-21(8-6-2)12-16-23/h9-16,24H,3,5-8,17-18H2,1-2,4H3
InChIKeyWBGXHHLDBHYYOM-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.54
Rot. Bonds12

About 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate

1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate (PubChem CID 134322515) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
PubChem CID134322515
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(CCC)cc1)COc1ccc(CCC)cc1
InChIInChI=1S/C25H32O4/c1-5-7-20-9-13-22(14-10-20)27-17-24(29-25(26)19(3)4)18-28-23-15-11-21(8-6-2)12-16-23/h9-16,24H,3,5-8,17-18H2,1-2,4H3
InChIKeyWBGXHHLDBHYYOM-UHFFFAOYSA-N
XLogP5.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-propylphenyl)propyl 2-methylprop-2-enoate
CID 174497650
[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate
CID 68949380
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane
CID 142292172
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057
[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate
CID 146341792
[1-[4-[[4-(methylidene-λ3-iodanyl)phenyl]diazenyl]phenoxy]-3-[4-[2-[4-(methylidene-λ3-iodanyl)phenyl]hydrazinyl]phenoxy]propan-2-yl] 2-methylprop-2-enoate
CID 163443530
[4-[3-(4-propylphenyl)pentyl]phenyl] 2-methylprop-2-enoate
CID 57056990

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate (CID 134322515) is 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(COc1ccc(CCC)cc1)COc1ccc(CCC)cc1.
What is the InChIKey of 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is WBGXHHLDBHYYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-7-20-9-13-22(14-10-20)27-17-24(29-25(26)19(3)4)18-28-23-15-11-21(8-6-2)12-16-23/h9-16,24H,3,5-8,17-18H2,1-2,4H3.
What are the key properties of 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate?
1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 396.53 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 134322515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).