[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate

C25H18Cl2N2O3 — CID 19123688

IUPAC[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)cc1
InChIInChI=1S/C25H18Cl2N2O3/c1-2-14-3-5-15(6-4-14)23-19-10-8-17(12-22(19)32-24(29)20(23)13-28)31-25(30)18-9-7-16(26)11-21(18)27/h3-12,23H,2,29H2,1H3
InChIKeyBJVUJVKUHDIQLB-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.99
Rot. Bonds4

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

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19123688) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
PubChem CID19123688
Molecular FormulaC25H18Cl2N2O3
Molecular Weight465.34 g/mol
Exact Mass464.07
IUPAC Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)cc1
InChIInChI=1S/C25H18Cl2N2O3/c1-2-14-3-5-15(6-4-14)23-19-10-8-17(12-22(19)32-24(29)20(23)13-28)31-25(30)18-9-7-16(26)11-21(18)27/h3-12,23H,2,29H2,1H3
InChIKeyBJVUJVKUHDIQLB-UHFFFAOYSA-N
XLogP5.99
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.99
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-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125925
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19122648
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127844
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19126165
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127284
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124167
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125287
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19120713
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19123688) is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate is CCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The InChIKey is BJVUJVKUHDIQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/c1-2-14-3-5-15(6-4-14)23-19-10-8-17(12-22(19)32-24(29)20(23)13-28)31-25(30)18-9-7-16(26)11-21(18)27/h3-12,23H,2,29H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate?
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 465.34 g/mol, XLogP of 5.99, 4 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-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19123688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).