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

C23H28O4 — CID 134322416

IUPAC1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(CC)cc1)COc1ccc(CC)cc1
InChIInChI=1S/C23H28O4/c1-5-18-7-11-20(12-8-18)25-15-22(27-23(24)17(3)4)16-26-21-13-9-19(6-2)10-14-21/h7-14,22H,3,5-6,15-16H2,1-2,4H3
InChIKeyKKCFFQMFOCTZFZ-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.76
Rot. Bonds10

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

1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate (PubChem CID 134322416) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
PubChem CID134322416
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COc1ccc(CC)cc1)COc1ccc(CC)cc1
InChIInChI=1S/C23H28O4/c1-5-18-7-11-20(12-8-18)25-15-22(27-23(24)17(3)4)16-26-21-13-9-19(6-2)10-14-21/h7-14,22H,3,5-6,15-16H2,1-2,4H3
InChIKeyKKCFFQMFOCTZFZ-UHFFFAOYSA-N
XLogP4.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.76
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-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322515
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
[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-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
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-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155718950
[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-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate (CID 134322416) is 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(COc1ccc(CC)cc1)COc1ccc(CC)cc1.
What is the InChIKey of 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is KKCFFQMFOCTZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-18-7-11-20(12-8-18)25-15-22(27-23(24)17(3)4)16-26-21-13-9-19(6-2)10-14-21/h7-14,22H,3,5-6,15-16H2,1-2,4H3.
What are the key properties of 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate?
1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 134322416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).