[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate

C24H16Cl2N2O3 — CID 19122142

IUPAC[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H16Cl2N2O3/c1-13-2-4-14(5-3-13)24(29)30-16-7-9-18-21(11-16)31-23(28)19(12-27)22(18)17-8-6-15(25)10-20(17)26/h2-11,22H,28H2,1H3
InChIKeyYJUXBINWHLVRCB-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.74
Rot. Bonds3

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

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate (PubChem CID 19122142) has the molecular formula C24H16Cl2N2O3 and a molecular weight of 451.31 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
PubChem CID19122142
Molecular FormulaC24H16Cl2N2O3
Molecular Weight451.31 g/mol
Exact Mass450.05
IUPAC Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H16Cl2N2O3/c1-13-2-4-14(5-3-13)24(29)30-16-7-9-18-21(11-16)31-23(28)19(12-27)22(18)17-8-6-15(25)10-20(17)26/h2-11,22H,28H2,1H3
InChIKeyYJUXBINWHLVRCB-UHFFFAOYSA-N
XLogP5.74
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.74
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

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19128376
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122170
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19120656
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19127817
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125925
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19122202

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate (CID 19122142) is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate?
The InChIKey is YJUXBINWHLVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O3/c1-13-2-4-14(5-3-13)24(29)30-16-7-9-18-21(11-16)31-23(28)19(12-27)22(18)17-8-6-15(25)10-20(17)26/h2-11,22H,28H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate?
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate has a molecular weight of 451.31 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 19122142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).