[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate

C26H26O5 — CID 5183525

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C26H26O5/c1-3-4-16-30-24-15-14-22(17-25(24)29-2)26(28)31-18-23(27)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15,17H,3-4,16,18H2,1-2H3
InChIKeyZSCKXJRZFOGVDB-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.58
Rot. Bonds10

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate (PubChem CID 5183525) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
PubChem CID5183525
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C26H26O5/c1-3-4-16-30-24-15-14-22(17-25(24)29-2)26(28)31-18-23(27)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15,17H,3-4,16,18H2,1-2H3
InChIKeyZSCKXJRZFOGVDB-UHFFFAOYSA-N
XLogP5.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate
CID 42969317
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970701
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
CID 126371683
4-butoxy-3-methoxybenzamide
CID 47102628
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2095942
(2-benzamido-2-oxoethyl) 3-methoxy-4-propoxybenzoate
CID 2600245
phenacyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2454304
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate (CID 5183525) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate?
The InChIKey is ZSCKXJRZFOGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-3-4-16-30-24-15-14-22(17-25(24)29-2)26(28)31-18-23(27)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15,17H,3-4,16,18H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate has a molecular weight of 418.49 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 5183525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).