[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate

C33H23FN2O5 — CID 19129571

IUPAC[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)cc2)oc2ccccc12
InChIInChI=1S/C33H23FN2O5/c1-19-24-7-3-5-9-28(24)40-31(19)33(37)39-23-14-15-25-29(16-23)41-32(36)26(17-35)30(25)20-10-12-22(13-11-20)38-18-21-6-2-4-8-27(21)34/h2-16,30H,18,36H2,1H3
InChIKeyMLTFFQVMIUHJBR-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.90
Rot. Bonds6

About [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129571) has the molecular formula C33H23FN2O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID19129571
Molecular FormulaC33H23FN2O5
Molecular Weight546.55 g/mol
Exact Mass546.16
IUPAC Name[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)cc2)oc2ccccc12
InChIInChI=1S/C33H23FN2O5/c1-19-24-7-3-5-9-28(24)40-31(19)33(37)39-23-14-15-25-29(16-23)41-32(36)26(17-35)30(25)20-10-12-22(13-11-20)38-18-21-6-2-4-8-27(21)34/h2-16,30H,18,36H2,1H3
InChIKeyMLTFFQVMIUHJBR-UHFFFAOYSA-N
XLogP6.90
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129579
[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-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129754
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 19129889
[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-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129667
[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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate
CID 19126179
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19126195
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129564
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19126165
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128285

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 19129571) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)cc2)oc2ccccc12.
What is the InChIKey of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MLTFFQVMIUHJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN2O5/c1-19-24-7-3-5-9-28(24)40-31(19)33(37)39-23-14-15-25-29(16-23)41-32(36)26(17-35)30(25)20-10-12-22(13-11-20)38-18-21-6-2-4-8-27(21)34/h2-16,30H,18,36H2,1H3.
What are the key properties of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 546.55 g/mol, XLogP of 6.90, 6 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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).