(2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate

C27H26O5 — CID 101384239

IUPAC(2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(=O)C4)cc2)cc1
InChIInChI=1S/C27H26O5/c1-2-3-4-5-16-30-23-13-10-20(11-14-23)19-6-8-21(9-7-19)27(29)31-24-15-12-22-17-26(28)32-25(22)18-24/h6-15,18H,2-5,16-17H2,1H3
InChIKeyKIIAFORIUOGFES-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.99
Rot. Bonds9

About (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate

(2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate (PubChem CID 101384239) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate.

Molecular Properties

Compound Name(2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate
PubChem CID101384239
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name(2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(=O)C4)cc2)cc1
InChIInChI=1S/C27H26O5/c1-2-3-4-5-16-30-23-13-10-20(11-14-23)19-6-8-21(9-7-19)27(29)31-24-15-12-22-17-26(28)32-25(22)18-24/h6-15,18H,2-5,16-17H2,1H3
InChIKeyKIIAFORIUOGFES-UHFFFAOYSA-N
XLogP5.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate
CID 101384238
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate
CID 102080102
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate?
The IUPAC name of (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate (CID 101384239) is (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate.
What is the SMILES notation for (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate?
The canonical SMILES for (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate is CCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(=O)C4)cc2)cc1.
What is the InChIKey of (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate?
The InChIKey is KIIAFORIUOGFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5/c1-2-3-4-5-16-30-23-13-10-20(11-14-23)19-6-8-21(9-7-19)27(29)31-24-15-12-22-17-26(28)32-25(22)18-24/h6-15,18H,2-5,16-17H2,1H3.
What are the key properties of (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate?
(2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate has a molecular weight of 430.50 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate is sourced from PubChem (CID 101384239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).