[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate

C27H18ClFN2O4 — CID 19128284

IUPAC[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCc1cc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccccc3F)c(C)c2cc1Cl
InChIInChI=1S/C27H18ClFN2O4/c1-13-9-22-18(11-20(13)28)14(2)25(34-22)27(32)33-15-7-8-17-23(10-15)35-26(31)19(12-30)24(17)16-5-3-4-6-21(16)29/h3-11,24H,31H2,1-2H3
InChIKeyOGECMANAHOATLR-UHFFFAOYSA-N
MW488.90 g/mol
LogP6.28
Rot. Bonds3

About [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 19128284) has the molecular formula C27H18ClFN2O4 and a molecular weight of 488.90 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate
PubChem CID19128284
Molecular FormulaC27H18ClFN2O4
Molecular Weight488.90 g/mol
Exact Mass488.09
IUPAC Name[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCc1cc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccccc3F)c(C)c2cc1Cl
InChIInChI=1S/C27H18ClFN2O4/c1-13-9-22-18(11-20(13)28)14(2)25(34-22)27(32)33-15-7-8-17-23(10-15)35-26(31)19(12-30)24(17)16-5-3-4-6-21(16)29/h3-11,24H,31H2,1-2H3
InChIKeyOGECMANAHOATLR-UHFFFAOYSA-N
XLogP6.28
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[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-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19128493
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19129892
[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-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19128273
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 19129745
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19127994
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19129789
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19130029
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129571
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate
CID 19127999

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate (CID 19128284) is [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate is Cc1cc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccccc3F)c(C)c2cc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate?
The InChIKey is OGECMANAHOATLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2O4/c1-13-9-22-18(11-20(13)28)14(2)25(34-22)27(32)33-15-7-8-17-23(10-15)35-26(31)19(12-30)24(17)16-5-3-4-6-21(16)29/h3-11,24H,31H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 488.90 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).