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

C24H17BrN2O3 — CID 19123822

IUPAC[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)c1
InChIInChI=1S/C24H17BrN2O3/c1-14-5-4-6-15(11-14)24(28)29-16-9-10-18-21(12-16)30-23(27)19(13-26)22(18)17-7-2-3-8-20(17)25/h2-12,22H,27H2,1H3
InChIKeyDBHPKDGMGYPYGG-UHFFFAOYSA-N
MW461.32 g/mol
LogP5.19
Rot. Bonds3

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

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate (PubChem CID 19123822) has the molecular formula C24H17BrN2O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
PubChem CID19123822
Molecular FormulaC24H17BrN2O3
Molecular Weight461.32 g/mol
Exact Mass460.04
IUPAC Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)c1
InChIInChI=1S/C24H17BrN2O3/c1-14-5-4-6-15(11-14)24(28)29-16-9-10-18-21(12-16)30-23(27)19(13-26)22(18)17-7-2-3-8-20(17)25/h2-12,22H,27H2,1H3
InChIKeyDBHPKDGMGYPYGG-UHFFFAOYSA-N
XLogP5.19
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.32
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123877
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
CID 19123893
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860
[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-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate?
The IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate (CID 19123822) is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate.
What is the SMILES notation for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate?
The canonical SMILES for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)c1.
What is the InChIKey of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate?
The InChIKey is DBHPKDGMGYPYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O3/c1-14-5-4-6-15(11-14)24(28)29-16-9-10-18-21(12-16)30-23(27)19(13-26)22(18)17-7-2-3-8-20(17)25/h2-12,22H,27H2,1H3.
What are the key properties of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate?
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate has a molecular weight of 461.32 g/mol, XLogP of 5.19, 3 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] 3-methylbenzoate is sourced from PubChem (CID 19123822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).