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

C28H28O5 — CID 101384238

IUPAC(2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(=O)C4)cc2)cc1
InChIInChI=1S/C28H28O5/c1-2-3-4-5-6-17-31-24-14-11-21(12-15-24)20-7-9-22(10-8-20)28(30)32-25-16-13-23-18-27(29)33-26(23)19-25/h7-16,19H,2-6,17-18H2,1H3
InChIKeyCZFPEGWAUYDGNC-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.38
Rot. Bonds10

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

(2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate (PubChem CID 101384238) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name(2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate
PubChem CID101384238
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name(2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(=O)C4)cc2)cc1
InChIInChI=1S/C28H28O5/c1-2-3-4-5-6-17-31-24-14-11-21(12-15-24)20-7-9-22(10-8-20)28(30)32-25-16-13-23-18-27(29)33-26(23)19-25/h7-16,19H,2-6,17-18H2,1H3
InChIKeyCZFPEGWAUYDGNC-UHFFFAOYSA-N
XLogP6.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.38
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-hexoxyphenyl)benzoate
CID 101384239
[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-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(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-heptoxyphenyl)benzoate?
The IUPAC name of (2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate (CID 101384238) is (2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for (2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for (2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)OC(=O)C4)cc2)cc1.
What is the InChIKey of (2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate?
The InChIKey is CZFPEGWAUYDGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c1-2-3-4-5-6-17-31-24-14-11-21(12-15-24)20-7-9-22(10-8-20)28(30)32-25-16-13-23-18-27(29)33-26(23)19-25/h7-16,19H,2-6,17-18H2,1H3.
What are the key properties of (2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate?
(2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate has a molecular weight of 444.53 g/mol, XLogP of 6.38, 10 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-heptoxyphenyl)benzoate is sourced from PubChem (CID 101384238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).