(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate

C22H24O5 — CID 54408453

IUPAC(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
SMILESCCCCCC=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H24O5/c1-3-4-5-6-7-8-21(23)26-19-11-9-17(10-12-19)22(24)27-20-15-13-18(25-2)14-16-20/h7-16H,3-6H2,1-2H3
InChIKeyVSKGJUDVIRILRN-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.96
Rot. Bonds9

About (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate

(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate (PubChem CID 54408453) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
PubChem CID54408453
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
SMILESCCCCCC=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H24O5/c1-3-4-5-6-7-8-21(23)26-19-11-9-17(10-12-19)22(24)27-20-15-13-18(25-2)14-16-20/h7-16H,3-6H2,1-2H3
InChIKeyVSKGJUDVIRILRN-UHFFFAOYSA-N
XLogP4.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
CID 18993843
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993850
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate?
The IUPAC name of (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate (CID 54408453) is (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate is CCCCCC=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate?
The InChIKey is VSKGJUDVIRILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-3-4-5-6-7-8-21(23)26-19-11-9-17(10-12-19)22(24)27-20-15-13-18(25-2)14-16-20/h7-16H,3-6H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate?
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate has a molecular weight of 368.43 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-oct-2-enoyloxybenzoate is sourced from PubChem (CID 54408453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).