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

C23H14BrClN2O3 — CID 19121752

IUPAC[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1c1ccc(Br)cc1
InChIInChI=1S/C23H14BrClN2O3/c24-15-5-1-13(2-6-15)21-18-10-9-17(11-20(18)30-22(27)19(21)12-26)29-23(28)14-3-7-16(25)8-4-14/h1-11,21H,27H2
InChIKeyDYYLMDMMWHDTAP-UHFFFAOYSA-N
MW481.73 g/mol
LogP5.54
Rot. Bonds3

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

[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate (PubChem CID 19121752) has the molecular formula C23H14BrClN2O3 and a molecular weight of 481.73 g/mol. Its IUPAC name is [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
PubChem CID19121752
Molecular FormulaC23H14BrClN2O3
Molecular Weight481.73 g/mol
Exact Mass479.99
IUPAC Name[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1c1ccc(Br)cc1
InChIInChI=1S/C23H14BrClN2O3/c24-15-5-1-13(2-6-15)21-18-10-9-17(11-20(18)30-22(27)19(21)12-26)29-23(28)14-3-7-16(25)8-4-14/h1-11,21H,27H2
InChIKeyDYYLMDMMWHDTAP-UHFFFAOYSA-N
XLogP5.54
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 55.54
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-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19122142
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate (CID 19121752) is [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1c1ccc(Br)cc1.
What is the InChIKey of [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate?
The InChIKey is DYYLMDMMWHDTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClN2O3/c24-15-5-1-13(2-6-15)21-18-10-9-17(11-20(18)30-22(27)19(21)12-26)29-23(28)14-3-7-16(25)8-4-14/h1-11,21H,27H2.
What are the key properties of [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate?
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate has a molecular weight of 481.73 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 19121752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).