[3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate

C22H13NO6 — CID 16759477

IUPAC[3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate
SMILESCC1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIInChI=1S/C22H13NO6/c1-22(29-21(26)17-3-2-8-27-17)19(24)10-15-9-18(28-12-16(15)20(22)25)14-6-4-13(11-23)5-7-14/h2-10,12H,1H3
InChIKeyAGQQBDPTOFPFJY-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.10
Rot. Bonds3

About [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate

[3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate (PubChem CID 16759477) has the molecular formula C22H13NO6 and a molecular weight of 387.35 g/mol. Its IUPAC name is [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate
PubChem CID16759477
Molecular FormulaC22H13NO6
Molecular Weight387.35 g/mol
Exact Mass387.07
IUPAC Name[3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate
SMILESCC1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIInChI=1S/C22H13NO6/c1-22(29-21(26)17-3-2-8-27-17)19(24)10-15-9-18(28-12-16(15)20(22)25)14-6-4-13(11-23)5-7-14/h2-10,12H,1H3
InChIKeyAGQQBDPTOFPFJY-UHFFFAOYSA-N
XLogP3.10
TPSA106.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate
CID 726341
4-[3-(2-Furyl)-3-oxo-1-propenyl]benzonitrile
CID 6243586
Methyl 5-[(4-cyanophenoxy)methyl]-2-furoate
CID 948965
4-(2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl)-2-ethoxyphenyl 2-furoate
CID 1193365
2-(4-Ethylphenyl)-2-oxoethyl 2-furoate
CID 7027628
[5-Bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] furan-2-carboxylate
CID 16745665
(3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) furan-2-carboxylate
CID 16759460
[1-(1-Oxoisochromen-3-yl)cyclohexyl] furan-2-carboxylate
CID 44142579
3-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-YL)phenyl furan-2-carboxylate
CID 3239625
Furan-2-carboxylic acid 2-oxo-2-phenyl-ethyl ester
CID 765658
4-(2,2'-Bifuran-5-YL)benzonitrile
CID 23156957
2-(1-Oxoisochromen-3-yl)ethyl furan-2-carboxylate
CID 44142310

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate (CID 16759477) is [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate is CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O.
What is the InChIKey of [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate?
The InChIKey is AGQQBDPTOFPFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO6/c1-22(29-21(26)17-3-2-8-27-17)19(24)10-15-9-18(28-12-16(15)20(22)25)14-6-4-13(11-23)5-7-14/h2-10,12H,1H3.
What are the key properties of [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate?
[3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate has a molecular weight of 387.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 16759477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).