[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C18H19BrN2O7 — CID 35863456

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C18H19BrN2O7/c1-3-26-16-13(19)7-11(8-14(16)25-2)17(23)28-10-15(22)21-18(24)20-9-12-5-4-6-27-12/h4-8H,3,9-10H2,1-2H3,(H2,20,21,22,24)
InChIKeyQBMYKHHHYONLNQ-UHFFFAOYSA-N
MW455.26 g/mol
LogP2.63
Rot. Bonds8

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 35863456) has the molecular formula C18H19BrN2O7 and a molecular weight of 455.26 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID35863456
Molecular FormulaC18H19BrN2O7
Molecular Weight455.26 g/mol
Exact Mass454.04
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C18H19BrN2O7/c1-3-26-16-13(19)7-11(8-14(16)25-2)17(23)28-10-15(22)21-18(24)20-9-12-5-4-6-27-12/h4-8H,3,9-10H2,1-2H3,(H2,20,21,22,24)
InChIKeyQBMYKHHHYONLNQ-UHFFFAOYSA-N
XLogP2.63
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456674
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486611
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 18777292
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 16514327
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556770
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194553
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 35842164
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7500692
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 35863456) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1OC.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is QBMYKHHHYONLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O7/c1-3-26-16-13(19)7-11(8-14(16)25-2)17(23)28-10-15(22)21-18(24)20-9-12-5-4-6-27-12/h4-8H,3,9-10H2,1-2H3,(H2,20,21,22,24).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 455.26 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 35863456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).