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

C25H19ClN2O5 — CID 19122789

IUPAC[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)c1OC
InChIInChI=1S/C25H19ClN2O5/c1-30-20-5-3-4-18(23(20)31-2)22-17-11-10-16(12-21(17)33-24(28)19(22)13-27)32-25(29)14-6-8-15(26)9-7-14/h3-12,22H,28H2,1-2H3
InChIKeyWCLMIVDGPIFRIE-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.79
Rot. Bonds5

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

[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate (PubChem CID 19122789) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
PubChem CID19122789
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)c1OC
InChIInChI=1S/C25H19ClN2O5/c1-30-20-5-3-4-18(23(20)31-2)22-17-11-10-16(12-21(17)33-24(28)19(22)13-27)32-25(29)14-6-8-15(26)9-7-14/h3-12,22H,28H2,1-2H3
InChIKeyWCLMIVDGPIFRIE-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-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128557
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19122142
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19129009
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128578
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
[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-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate (CID 19122789) is [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc32)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
The InChIKey is WCLMIVDGPIFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-30-20-5-3-4-18(23(20)31-2)22-17-11-10-16(12-21(17)33-24(28)19(22)13-27)32-25(29)14-6-8-15(26)9-7-14/h3-12,22H,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate?
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-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-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 19122789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).