(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C23H26O6 — CID 118027469

IUPAC(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C23H26O6/c1-4-5-6-15-26-19-11-13-21(14-12-19)29-23(25)18-7-9-20(10-8-18)27-16-28-22(24)17(2)3/h7-14H,2,4-6,15-16H2,1,3H3
InChIKeyDYWDHPNCPIKODR-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.93
Rot. Bonds11

About (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate

(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 118027469) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
PubChem CID118027469
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
SMILESC=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C23H26O6/c1-4-5-6-15-26-19-11-13-21(14-12-19)29-23(25)18-7-9-20(10-8-18)27-16-28-22(24)17(2)3/h7-14H,2,4-6,15-16H2,1,3H3
InChIKeyDYWDHPNCPIKODR-UHFFFAOYSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 118027469) is (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The InChIKey is DYWDHPNCPIKODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-4-5-6-15-26-19-11-13-21(14-12-19)29-23(25)18-7-9-20(10-8-18)27-16-28-22(24)17(2)3/h7-14H,2,4-6,15-16H2,1,3H3.
What are the key properties of (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate?
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 118027469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).