[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

C25H29NO7 — CID 35974381

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCOc1cc(NC(=O)COC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc(OC)c1OC
InChIInChI=1S/C25H29NO7/c1-14(2)18-11-19-16(12-32-20(19)7-15(18)3)8-24(28)33-13-23(27)26-17-9-21(29-4)25(31-6)22(10-17)30-5/h7,9-12,14H,8,13H2,1-6H3,(H,26,27)
InChIKeySIPHTLCPPMRPNJ-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.61
Rot. Bonds9

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (PubChem CID 35974381) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
PubChem CID35974381
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCOc1cc(NC(=O)COC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc(OC)c1OC
InChIInChI=1S/C25H29NO7/c1-14(2)18-11-19-16(12-32-20(19)7-15(18)3)8-24(28)33-13-23(27)26-17-9-21(29-4)25(31-6)22(10-17)30-5/h7,9-12,14H,8,13H2,1-6H3,(H,26,27)
InChIKeySIPHTLCPPMRPNJ-UHFFFAOYSA-N
XLogP4.61
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001
N-[4-(carbamoylamino)phenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 33150978
methyl 2-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]acetate
CID 18159169
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2128721
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46608071
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
CID 35990215
N-(4-chlorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3952241
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18268873
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 42899513
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
N-[(4-methoxyphenyl)methyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3330142

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (CID 35974381) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is COc1cc(NC(=O)COC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The InChIKey is SIPHTLCPPMRPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7/c1-14(2)18-11-19-16(12-32-20(19)7-15(18)3)8-24(28)33-13-23(27)26-17-9-21(29-4)25(31-6)22(10-17)30-5/h7,9-12,14H,8,13H2,1-6H3,(H,26,27).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate has a molecular weight of 455.51 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 35974381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).