[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate

C29H23BrN2O7 — CID 23907590

IUPAC[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCOc1ccc(-c2oc(NC(=O)COC(=O)COc3cccc(Br)c3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H23BrN2O7/c1-35-21-10-6-18(7-11-21)27-24(15-31)29(39-28(27)19-8-12-22(36-2)13-9-19)32-25(33)16-38-26(34)17-37-23-5-3-4-20(30)14-23/h3-14H,16-17H2,1-2H3,(H,32,33)
InChIKeyZUQAKSOVPWJHTK-UHFFFAOYSA-N
MW591.41 g/mol
LogP5.83
Rot. Bonds10

About [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate

[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate (PubChem CID 23907590) has the molecular formula C29H23BrN2O7 and a molecular weight of 591.41 g/mol. Its IUPAC name is [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
PubChem CID23907590
Molecular FormulaC29H23BrN2O7
Molecular Weight591.41 g/mol
Exact Mass590.07
IUPAC Name[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCOc1ccc(-c2oc(NC(=O)COC(=O)COc3cccc(Br)c3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H23BrN2O7/c1-35-21-10-6-18(7-11-21)27-24(15-31)29(39-28(27)19-8-12-22(36-2)13-9-19)32-25(33)16-38-26(34)17-37-23-5-3-4-20(30)14-23/h3-14H,16-17H2,1-2H3,(H,32,33)
InChIKeyZUQAKSOVPWJHTK-UHFFFAOYSA-N
XLogP5.83
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.41
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate with MolForge

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Related Compounds

[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475392
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 23993962
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 23993077
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 41114802
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 23904915
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 108757727
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23827034
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 46303348
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 23735196
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 98386005
N-(3-cyano-4,5-diphenylfuran-2-yl)-3-methoxybenzamide
CID 18846752
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate (CID 23907590) is [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate is COc1ccc(-c2oc(NC(=O)COC(=O)COc3cccc(Br)c3)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is ZUQAKSOVPWJHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O7/c1-35-21-10-6-18(7-11-21)27-24(15-31)29(39-28(27)19-8-12-22(36-2)13-9-19)32-25(33)16-38-26(34)17-37-23-5-3-4-20(30)14-23/h3-14H,16-17H2,1-2H3,(H,32,33).
What are the key properties of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate has a molecular weight of 591.41 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 23907590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).