[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate

C25H18N2O5 — CID 19128468

IUPAC[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCc1ccc2c(C)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccco3)oc2c1
InChIInChI=1S/C25H18N2O5/c1-13-5-7-16-14(2)23(31-20(16)10-13)25(28)30-15-6-8-17-21(11-15)32-24(27)18(12-26)22(17)19-4-3-9-29-19/h3-11,22H,27H2,1-2H3
InChIKeyGLROQCSIBRMAPA-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.08
Rot. Bonds3

About [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 19128468) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
PubChem CID19128468
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCc1ccc2c(C)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccco3)oc2c1
InChIInChI=1S/C25H18N2O5/c1-13-5-7-16-14(2)23(31-20(16)10-13)25(28)30-15-6-8-17-21(11-15)32-24(27)18(12-26)22(17)19-4-3-9-29-19/h3-11,22H,27H2,1-2H3
InChIKeyGLROQCSIBRMAPA-UHFFFAOYSA-N
XLogP5.08
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128684
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128314
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19129812
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128597
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128578
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19128493
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129491
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128462
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19128915
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129667
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128285
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19122513

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate (CID 19128468) is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate is Cc1ccc2c(C)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccco3)oc2c1.
What is the InChIKey of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate?
The InChIKey is GLROQCSIBRMAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-13-5-7-16-14(2)23(31-20(16)10-13)25(28)30-15-6-8-17-21(11-15)32-24(27)18(12-26)22(17)19-4-3-9-29-19/h3-11,22H,27H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).