[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate

C23H12Cl3FN2O3 — CID 19124087

IUPAC[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc2C1c1c(F)cccc1Cl
InChIInChI=1S/C23H12Cl3FN2O3/c24-11-4-6-13(17(26)8-11)23(30)31-12-5-7-14-19(9-12)32-22(29)15(10-28)20(14)21-16(25)2-1-3-18(21)27/h1-9,20H,29H2
InChIKeyRNOCRGFSPUQWEU-UHFFFAOYSA-N
MW489.72 g/mol
LogP6.22
Rot. Bonds3

About [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19124087) has the molecular formula C23H12Cl3FN2O3 and a molecular weight of 489.72 g/mol. Its IUPAC name is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
PubChem CID19124087
Molecular FormulaC23H12Cl3FN2O3
Molecular Weight489.72 g/mol
Exact Mass487.99
IUPAC Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc2C1c1c(F)cccc1Cl
InChIInChI=1S/C23H12Cl3FN2O3/c24-11-4-6-13(17(26)8-11)23(30)31-12-5-7-14-19(9-12)32-22(29)15(10-28)20(14)21-16(25)2-1-3-18(21)27/h1-9,20H,29H2
InChIKeyRNOCRGFSPUQWEU-UHFFFAOYSA-N
XLogP6.22
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
CID 129365843
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124066
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19126165
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19124090
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19123688
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19124107
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19124082
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19122648
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128941
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124058

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19124087) is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc2C1c1c(F)cccc1Cl.
What is the InChIKey of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The InChIKey is RNOCRGFSPUQWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl3FN2O3/c24-11-4-6-13(17(26)8-11)23(30)31-12-5-7-14-19(9-12)32-22(29)15(10-28)20(14)21-16(25)2-1-3-18(21)27/h1-9,20H,29H2.
What are the key properties of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate?
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 489.72 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19124087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).