[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

C27H28N2O6 — CID 16538998

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccccc3C(C)C)cc2)c1
InChIInChI=1S/C27H28N2O6/c1-18(2)23-9-4-5-10-24(23)29-26(31)17-35-27(32)19-11-13-21(14-12-19)34-16-25(30)28-20-7-6-8-22(15-20)33-3/h4-15,18H,16-17H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyVVVIWPBCAQSWAC-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.63
Rot. Bonds10

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 16538998) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID16538998
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccccc3C(C)C)cc2)c1
InChIInChI=1S/C27H28N2O6/c1-18(2)23-9-4-5-10-24(23)29-26(31)17-35-27(32)19-11-13-21(14-12-19)34-16-25(30)28-20-7-6-8-22(15-20)33-3/h4-15,18H,16-17H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyVVVIWPBCAQSWAC-UHFFFAOYSA-N
XLogP4.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-tert-butylanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 42967141
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970
(2-benzamido-2-oxoethyl) 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538923
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538926
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538908
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 3453906
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
CID 8863539
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538978
[2-(cyclopentylamino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539000
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 29169567

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (CID 16538998) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccccc3C(C)C)cc2)c1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is VVVIWPBCAQSWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-18(2)23-9-4-5-10-24(23)29-26(31)17-35-27(32)19-11-13-21(14-12-19)34-16-25(30)28-20-7-6-8-22(15-20)33-3/h4-15,18H,16-17H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 476.53 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 16538998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).