[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate

C33H34N2O6 — CID 23993077

IUPAC[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESCOc1ccc(-c2oc(NC(=O)COC(=O)CC34CC5CC(CC(C5)C3)C4)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N2O6/c1-38-25-7-3-23(4-8-25)30-27(18-34)32(41-31(30)24-5-9-26(39-2)10-6-24)35-28(36)19-40-29(37)17-33-14-20-11-21(15-33)13-22(12-20)16-33/h3-10,20-22H,11-17,19H2,1-2H3,(H,35,36)
InChIKeyZKLQHTPPXDCPED-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.59
Rot. Bonds9

About [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate

[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 23993077) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID23993077
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Name[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESCOc1ccc(-c2oc(NC(=O)COC(=O)CC34CC5CC(CC(C5)C3)C4)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N2O6/c1-38-25-7-3-23(4-8-25)30-27(18-34)32(41-31(30)24-5-9-26(39-2)10-6-24)35-28(36)19-40-29(37)17-33-14-20-11-21(15-33)13-22(12-20)16-33/h3-10,20-22H,11-17,19H2,1-2H3,(H,35,36)
InChIKeyZKLQHTPPXDCPED-UHFFFAOYSA-N
XLogP6.59
TPSA110.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate with MolForge

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Related Compounds

[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 41114802
2-(1-adamantyl)-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 108757680
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475392
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 23907590
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23827034
[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] 4-(dimethylamino)benzoate
CID 23904915
[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)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 46303348
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 23767236
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 108757727

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate (CID 23993077) is [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate is COc1ccc(-c2oc(NC(=O)COC(=O)CC34CC5CC(CC(C5)C3)C4)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-(1-adamantyl)acetate?
The InChIKey is ZKLQHTPPXDCPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-38-25-7-3-23(4-8-25)30-27(18-34)32(41-31(30)24-5-9-26(39-2)10-6-24)35-28(36)19-40-29(37)17-33-14-20-11-21(15-33)13-22(12-20)16-33/h3-10,20-22H,11-17,19H2,1-2H3,(H,35,36).
What are the key properties of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 554.64 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-adamantyl)acetate is sourced from PubChem (CID 23993077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).