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

C25H19BrN2O4 — CID 19123894

IUPAC[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)cc1
InChIInChI=1S/C25H19BrN2O4/c1-30-16-8-6-15(7-9-16)12-23(29)31-17-10-11-19-22(13-17)32-25(28)20(14-27)24(19)18-4-2-3-5-21(18)26/h2-11,13,24H,12,28H2,1H3
InChIKeyKJNYJUNVGZIEDU-UHFFFAOYSA-N
MW491.34 g/mol
LogP4.82
Rot. Bonds5

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

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 19123894) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
PubChem CID19123894
Molecular FormulaC25H19BrN2O4
Molecular Weight491.34 g/mol
Exact Mass490.05
IUPAC Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)cc1
InChIInChI=1S/C25H19BrN2O4/c1-30-16-8-6-15(7-9-16)12-23(29)31-17-10-11-19-22(13-17)32-25(28)20(14-27)24(19)18-4-2-3-5-21(18)26/h2-11,13,24H,12,28H2,1H3
InChIKeyKJNYJUNVGZIEDU-UHFFFAOYSA-N
XLogP4.82
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)acetate
CID 19123893
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19124533
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
CID 19123822
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[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
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate (CID 19123894) is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)cc1.
What is the InChIKey of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is KJNYJUNVGZIEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-30-16-8-6-15(7-9-16)12-23(29)31-17-10-11-19-22(13-17)32-25(28)20(14-27)24(19)18-4-2-3-5-21(18)26/h2-11,13,24H,12,28H2,1H3.
What are the key properties of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 491.34 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)acetate is sourced from PubChem (CID 19123894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).