(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate

C29H31NO5 — CID 4305736

IUPAC(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate
SMILESCCC(OC(=O)CCCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C29H31NO5/c1-4-25(28(33)22-12-6-5-7-13-22)35-27(32)15-9-14-26(31)30-23-16-18-24(19-17-23)34-29-20(2)10-8-11-21(29)3/h5-8,10-13,16-19,25H,4,9,14-15H2,1-3H3,(H,30,31)
InChIKeyHCBGFNNYCMXLPZ-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.41
Rot. Bonds11

About (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate

(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate (PubChem CID 4305736) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate
PubChem CID4305736
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate
SMILESCCC(OC(=O)CCCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C29H31NO5/c1-4-25(28(33)22-12-6-5-7-13-22)35-27(32)15-9-14-26(31)30-23-16-18-24(19-17-23)34-29-20(2)10-8-11-21(29)3/h5-8,10-13,16-19,25H,4,9,14-15H2,1-3H3,(H,30,31)
InChIKeyHCBGFNNYCMXLPZ-UHFFFAOYSA-N
XLogP6.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate with MolForge

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Related Compounds

(1-oxo-1-phenylbutan-2-yl) 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 4185102
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17259393
(1-oxo-1-phenylpropan-2-yl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 2900218
N-(4-ethoxyphenyl)-5-oxo-5-phenylpentanamide
CID 110356036
[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17261912
(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 4656960
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 3615540
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
[2-(3-methoxyphenyl)-2-oxoethyl] 5-(4-ethoxyanilino)-5-oxopentanoate
CID 4317711
2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate
CID 17259886

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate?
The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate (CID 4305736) is (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate.
What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate?
The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate is CCC(OC(=O)CCCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate?
The InChIKey is HCBGFNNYCMXLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-4-25(28(33)22-12-6-5-7-13-22)35-27(32)15-9-14-26(31)30-23-16-18-24(19-17-23)34-29-20(2)10-8-11-21(29)3/h5-8,10-13,16-19,25H,4,9,14-15H2,1-3H3,(H,30,31).
What are the key properties of (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate?
(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate has a molecular weight of 473.57 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate is sourced from PubChem (CID 4305736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).