[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate

C28H26O8 — CID 90268492

IUPAC[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1OC
InChIInChI=1S/C28H26O8/c1-4-19-6-11-22(12-7-19)35-27(30)20-8-13-23(14-9-20)36-28(31)21-10-15-24(25(18-21)32-3)33-16-17-34-26(29)5-2/h5-15,18H,2,4,16-17H2,1,3H3
InChIKeyMYOWJWWNPSAYQU-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.80
Rot. Bonds11

About [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate

[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate (PubChem CID 90268492) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate.

Molecular Properties

Compound Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
PubChem CID90268492
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1OC
InChIInChI=1S/C28H26O8/c1-4-19-6-11-22(12-7-19)35-27(30)20-8-13-23(14-9-20)36-28(31)21-10-15-24(25(18-21)32-3)33-16-17-34-26(29)5-2/h5-15,18H,2,4,16-17H2,1,3H3
InChIKeyMYOWJWWNPSAYQU-UHFFFAOYSA-N
XLogP4.80
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(prop-2-enoyloxymethoxy)benzoate
CID 90268522
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-(2-prop-2-enoyloxyethyl)phenyl] 4-methoxybenzoate
CID 145097179
[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 101221725
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-methoxy-4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59181053

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate?
The IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate (CID 90268492) is [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate.
What is the SMILES notation for [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate?
The canonical SMILES for [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate is C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1OC.
What is the InChIKey of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate?
The InChIKey is MYOWJWWNPSAYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8/c1-4-19-6-11-22(12-7-19)35-27(30)20-8-13-23(14-9-20)36-28(31)21-10-15-24(25(18-21)32-3)33-16-17-34-26(29)5-2/h5-15,18H,2,4,16-17H2,1,3H3.
What are the key properties of [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate?
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate has a molecular weight of 490.51 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate is sourced from PubChem (CID 90268492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).