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

C24H16BrClN2O3 — CID 19123893

IUPAC[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)Cc3ccc(Cl)cc3)ccc2C1c1ccccc1Br
InChIInChI=1S/C24H16BrClN2O3/c25-20-4-2-1-3-17(20)23-18-10-9-16(12-21(18)31-24(28)19(23)13-27)30-22(29)11-14-5-7-15(26)8-6-14/h1-10,12,23H,11,28H2
InChIKeyJGUQMUJCIWCTMG-UHFFFAOYSA-N
MW495.76 g/mol
LogP5.47
Rot. Bonds4

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

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate (PubChem CID 19123893) has the molecular formula C24H16BrClN2O3 and a molecular weight of 495.76 g/mol. Its IUPAC name is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
PubChem CID19123893
Molecular FormulaC24H16BrClN2O3
Molecular Weight495.76 g/mol
Exact Mass494.00
IUPAC Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)Cc3ccc(Cl)cc3)ccc2C1c1ccccc1Br
InChIInChI=1S/C24H16BrClN2O3/c25-20-4-2-1-3-17(20)23-18-10-9-16(12-21(18)31-24(28)19(23)13-27)30-22(29)11-14-5-7-15(26)8-6-14/h1-10,12,23H,11,28H2
InChIKeyJGUQMUJCIWCTMG-UHFFFAOYSA-N
XLogP5.47
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.76
LogP ≤ 55.47
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-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
CID 19123822
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120701
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123877
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19124533
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate (CID 19123893) is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate is N#CC1=C(N)Oc2cc(OC(=O)Cc3ccc(Cl)cc3)ccc2C1c1ccccc1Br.
What is the InChIKey of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate?
The InChIKey is JGUQMUJCIWCTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClN2O3/c25-20-4-2-1-3-17(20)23-18-10-9-16(12-21(18)31-24(28)19(23)13-27)30-22(29)11-14-5-7-15(26)8-6-14/h1-10,12,23H,11,28H2.
What are the key properties of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate?
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate has a molecular weight of 495.76 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 19123893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).