[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate

C31H23FN2O4 — CID 19126518

IUPAC[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
SMILESCc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5ccccc5F)ccc43)c2)cc1
InChIInChI=1S/C31H23FN2O4/c1-19-9-11-20(12-10-19)18-36-22-6-4-5-21(15-22)29-25-14-13-23(16-28(25)38-30(34)26(29)17-33)37-31(35)24-7-2-3-8-27(24)32/h2-16,29H,18,34H2,1H3
InChIKeyIEKWPEZRWRRISU-UHFFFAOYSA-N
MW506.53 g/mol
LogP6.15
Rot. Bonds6

About [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate (PubChem CID 19126518) has the molecular formula C31H23FN2O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
PubChem CID19126518
Molecular FormulaC31H23FN2O4
Molecular Weight506.53 g/mol
Exact Mass506.16
IUPAC Name[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
SMILESCc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5ccccc5F)ccc43)c2)cc1
InChIInChI=1S/C31H23FN2O4/c1-19-9-11-20(12-10-19)18-36-22-6-4-5-21(15-22)29-25-14-13-23(16-28(25)38-30(34)26(29)17-33)37-31(35)24-7-2-3-8-27(24)32/h2-16,29H,18,34H2,1H3
InChIKeyIEKWPEZRWRRISU-UHFFFAOYSA-N
XLogP6.15
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126468
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19125900
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
CID 19126519
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[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-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126493
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate
CID 19126534
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19126533
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125925
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19126679

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate (CID 19126518) is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate is Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5ccccc5F)ccc43)c2)cc1.
What is the InChIKey of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate?
The InChIKey is IEKWPEZRWRRISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O4/c1-19-9-11-20(12-10-19)18-36-22-6-4-5-21(15-22)29-25-14-13-23(16-28(25)38-30(34)26(29)17-33)37-31(35)24-7-2-3-8-27(24)32/h2-16,29H,18,34H2,1H3.
What are the key properties of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate?
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate has a molecular weight of 506.53 g/mol, XLogP of 6.15, 6 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-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate is sourced from PubChem (CID 19126518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).