[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate

C25H19ClN2O5 — CID 19122444

IUPAC[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)c(OC)c1
InChIInChI=1S/C25H19ClN2O5/c1-30-16-6-8-18(21(11-16)31-2)23-19-9-7-17(12-22(19)33-24(28)20(23)13-27)32-25(29)14-4-3-5-15(26)10-14/h3-12,23H,28H2,1-2H3
InChIKeyFNOILAIECHJZHE-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.79
Rot. Bonds5

About [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate (PubChem CID 19122444) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
PubChem CID19122444
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)c(OC)c1
InChIInChI=1S/C25H19ClN2O5/c1-30-16-6-8-18(21(11-16)31-2)23-19-9-7-17(12-22(19)33-24(28)20(23)13-27)32-25(29)14-4-3-5-15(26)10-14/h3-12,23H,28H2,1-2H3
InChIKeyFNOILAIECHJZHE-UHFFFAOYSA-N
XLogP4.79
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.79
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-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123563
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19122385
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122410
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate (CID 19122444) is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)c(OC)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
The InChIKey is FNOILAIECHJZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-30-16-6-8-18(21(11-16)31-2)23-19-9-7-17(12-22(19)33-24(28)20(23)13-27)32-25(29)14-4-3-5-15(26)10-14/h3-12,23H,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate has a molecular weight of 462.89 g/mol, XLogP of 4.79, 5 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-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19122444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).