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

C25H18ClFN2O4 — CID 19124127

IUPAC[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1c(F)cccc1Cl
InChIInChI=1S/C25H18ClFN2O4/c1-2-31-20-9-4-3-6-16(20)25(30)32-14-10-11-15-21(12-14)33-24(29)17(13-28)22(15)23-18(26)7-5-8-19(23)27/h3-12,22H,2,29H2,1H3
InChIKeyFHMWBYRBZJNZAY-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.32
Rot. Bonds5

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

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate (PubChem CID 19124127) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
PubChem CID19124127
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1c(F)cccc1Cl
InChIInChI=1S/C25H18ClFN2O4/c1-2-31-20-9-4-3-6-16(20)25(30)32-14-10-11-15-21(12-14)33-24(29)17(13-28)22(15)23-18(26)7-5-8-19(23)27/h3-12,22H,2,29H2,1H3
InChIKeyFHMWBYRBZJNZAY-UHFFFAOYSA-N
XLogP5.32
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.32
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-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19124090
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604
[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] 4-(2-methylpropoxy)benzoate
CID 19124107
[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
CID 129365843
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
CID 19124761
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128941

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
The IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate (CID 19124127) is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate.
What is the SMILES notation for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
The canonical SMILES for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1c(F)cccc1Cl.
What is the InChIKey of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
The InChIKey is FHMWBYRBZJNZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c1-2-31-20-9-4-3-6-16(20)25(30)32-14-10-11-15-21(12-14)33-24(29)17(13-28)22(15)23-18(26)7-5-8-19(23)27/h3-12,22H,2,29H2,1H3.
What are the key properties of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate has a molecular weight of 464.88 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethoxybenzoate is sourced from PubChem (CID 19124127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).