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

C24H16ClFN2O4 — CID 19124066

IUPAC[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)c1
InChIInChI=1S/C24H16ClFN2O4/c1-30-14-5-2-4-13(10-14)24(29)31-15-8-9-16-20(11-15)32-23(28)17(12-27)21(16)22-18(25)6-3-7-19(22)26/h2-11,21H,28H2,1H3
InChIKeyHENCIVIQBQEMKD-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.93
Rot. Bonds4

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

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate (PubChem CID 19124066) has the molecular formula C24H16ClFN2O4 and a molecular weight of 450.85 g/mol. Its IUPAC name is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
PubChem CID19124066
Molecular FormulaC24H16ClFN2O4
Molecular Weight450.85 g/mol
Exact Mass450.08
IUPAC Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)c1
InChIInChI=1S/C24H16ClFN2O4/c1-30-14-5-2-4-13(10-14)24(29)31-15-8-9-16-20(11-15)32-23(28)17(12-27)21(16)22-18(25)6-3-7-19(22)26/h2-11,21H,28H2,1H3
InChIKeyHENCIVIQBQEMKD-UHFFFAOYSA-N
XLogP4.93
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.93
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] 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-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[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-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19124082

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate (CID 19124066) is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(F)cccc2Cl)c1.
What is the InChIKey of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate?
The InChIKey is HENCIVIQBQEMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O4/c1-30-14-5-2-4-13(10-14)24(29)31-15-8-9-16-20(11-15)32-23(28)17(12-27)21(16)22-18(25)6-3-7-19(22)26/h2-11,21H,28H2,1H3.
What are the key properties of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate?
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate has a molecular weight of 450.85 g/mol, XLogP of 4.93, 4 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] 3-methoxybenzoate is sourced from PubChem (CID 19124066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).