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

C24H17BrN2O4 — CID 19120955

IUPAC[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Br)ccc32)c1
InChIInChI=1S/C24H17BrN2O4/c1-29-15-6-4-5-14(11-15)22-18-10-9-16(12-21(18)31-23(27)19(22)13-26)30-24(28)17-7-2-3-8-20(17)25/h2-12,22H,27H2,1H3
InChIKeyDZJNAHNFFKNSTL-UHFFFAOYSA-N
MW477.31 g/mol
LogP4.90
Rot. Bonds4

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

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate (PubChem CID 19120955) has the molecular formula C24H17BrN2O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
PubChem CID19120955
Molecular FormulaC24H17BrN2O4
Molecular Weight477.31 g/mol
Exact Mass476.04
IUPAC Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Br)ccc32)c1
InChIInChI=1S/C24H17BrN2O4/c1-29-15-6-4-5-14(11-15)22-18-10-9-16(12-21(18)31-23(27)19(22)13-26)30-24(28)17-7-2-3-8-20(17)25/h2-12,22H,27H2,1H3
InChIKeyDZJNAHNFFKNSTL-UHFFFAOYSA-N
XLogP4.90
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate 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-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate
CID 139582166
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate (CID 19120955) is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Br)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
The InChIKey is DZJNAHNFFKNSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O4/c1-29-15-6-4-5-14(11-15)22-18-10-9-16(12-21(18)31-23(27)19(22)13-26)30-24(28)17-7-2-3-8-20(17)25/h2-12,22H,27H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate?
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate has a molecular weight of 477.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 19120955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).