[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate

C30H32BrNO9 — CID 10054764

IUPAC[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(OC)c(C(=O)CCC(=O)OC(C(=O)NCc2cc(OC)c(OC)c(OC)c2)c2ccc(Br)cc2)c1
InChIInChI=1S/C30H32BrNO9/c1-36-21-10-12-24(37-2)22(16-21)23(33)11-13-27(34)41-28(19-6-8-20(31)9-7-19)30(35)32-17-18-14-25(38-3)29(40-5)26(15-18)39-4/h6-10,12,14-16,28H,11,13,17H2,1-5H3,(H,32,35)
InChIKeyQLUFZOPDKKDZSB-UHFFFAOYSA-N
MW630.49 g/mol
LogP5.06
Rot. Bonds14

About [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate

[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate (PubChem CID 10054764) has the molecular formula C30H32BrNO9 and a molecular weight of 630.49 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate
PubChem CID10054764
Molecular FormulaC30H32BrNO9
Molecular Weight630.49 g/mol
Exact Mass629.13
IUPAC Name[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(OC)c(C(=O)CCC(=O)OC(C(=O)NCc2cc(OC)c(OC)c(OC)c2)c2ccc(Br)cc2)c1
InChIInChI=1S/C30H32BrNO9/c1-36-21-10-12-24(37-2)22(16-21)23(33)11-13-27(34)41-28(19-6-8-20(31)9-7-19)30(35)32-17-18-14-25(38-3)29(40-5)26(15-18)39-4/h6-10,12,14-16,28H,11,13,17H2,1-5H3,(H,32,35)
InChIKeyQLUFZOPDKKDZSB-UHFFFAOYSA-N
XLogP5.06
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate?
The IUPAC name of [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate (CID 10054764) is [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate is COc1ccc(OC)c(C(=O)CCC(=O)OC(C(=O)NCc2cc(OC)c(OC)c(OC)c2)c2ccc(Br)cc2)c1.
What is the InChIKey of [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate?
The InChIKey is QLUFZOPDKKDZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrNO9/c1-36-21-10-12-24(37-2)22(16-21)23(33)11-13-27(34)41-28(19-6-8-20(31)9-7-19)30(35)32-17-18-14-25(38-3)29(40-5)26(15-18)39-4/h6-10,12,14-16,28H,11,13,17H2,1-5H3,(H,32,35).
What are the key properties of [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate?
[1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate has a molecular weight of 630.49 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-(2,5-dimethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 10054764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).