(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate

C26H24O5 — CID 58757911

IUPAC(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2ccc(C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H24O5/c1-3-4-17-30-25(28)21-13-15-23(16-14-21)31-26(29)22-11-9-20(10-12-22)24(27)19-7-5-18(2)6-8-19/h5-16H,3-4,17H2,1-2H3
InChIKeyTWKFTSHHWKPHSS-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.40
Rot. Bonds8

About (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate

(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate (PubChem CID 58757911) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
PubChem CID58757911
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2ccc(C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H24O5/c1-3-4-17-30-25(28)21-13-15-23(16-14-21)31-26(29)22-11-9-20(10-12-22)24(27)19-7-5-18(2)6-8-19/h5-16H,3-4,17H2,1-2H3
InChIKeyTWKFTSHHWKPHSS-UHFFFAOYSA-N
XLogP5.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.40
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

(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
triacontyl 4-methylbenzoate
CID 151561667
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate?
The IUPAC name of (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate (CID 58757911) is (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate.
What is the SMILES notation for (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate?
The canonical SMILES for (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate is CCCCOC(=O)c1ccc(OC(=O)c2ccc(C(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate?
The InChIKey is TWKFTSHHWKPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c1-3-4-17-30-25(28)21-13-15-23(16-14-21)31-26(29)22-11-9-20(10-12-22)24(27)19-7-5-18(2)6-8-19/h5-16H,3-4,17H2,1-2H3.
What are the key properties of (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate?
(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate has a molecular weight of 416.47 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 58757911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).