[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate

C23H20N2O5 — CID 3239625

IUPAC[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1
InChIInChI=1S/C23H20N2O5/c1-23(2)10-16(26)20-18(11-23)30-21(25)15(12-24)19(20)13-5-3-6-14(9-13)29-22(27)17-7-4-8-28-17/h3-9,19H,10-11,25H2,1-2H3
InChIKeyCJOQYRXJPFRDDA-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.95
Rot. Bonds3

About [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate

[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate (PubChem CID 3239625) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate
PubChem CID3239625
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1
InChIInChI=1S/C23H20N2O5/c1-23(2)10-16(26)20-18(11-23)30-21(25)15(12-24)19(20)13-5-3-6-14(9-13)29-22(27)17-7-4-8-28-17/h3-9,19H,10-11,25H2,1-2H3
InChIKeyCJOQYRXJPFRDDA-UHFFFAOYSA-N
XLogP3.95
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 662548
Cambridge id 5278572
CID 2839149
2-(2-Amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-6-methoxyphenyl 2-furoate
CID 565818
6-Amino-5-cyano-4-furan-3-yl-2-methyl-4H-pyran-3-carboxylic acid benzyl ester
CID 644533
Dimethyl 4-[4-(2-furoyloxy)phenyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2873602
2-Amino-7-(furan-2-yl)-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2889600
2-amino-4-(furan-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2838785
2-amino-4-(5-methylfuran-2-yl)-5,10-dioxo-5,10-dihydro-4H-benzo[g]chromene-3-carbonitrile
CID 25249037
Cambridge id 5271509
CID 2838759
[3-(4-Cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate
CID 16759477
2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4111493
Methyl-6-amino-5-cyano-4-(furan-2-yl)-3-(3-methoxybenzoyl)-4h-pyran-2-carboxylate
CID 129870261

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate (CID 3239625) is [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1.
What is the InChIKey of [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate?
The InChIKey is CJOQYRXJPFRDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-23(2)10-16(26)20-18(11-23)30-21(25)15(12-24)19(20)13-5-3-6-14(9-13)29-22(27)17-7-4-8-28-17/h3-9,19H,10-11,25H2,1-2H3.
What are the key properties of [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate?
[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 3239625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).