[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate

C32H24Cl2N2O5 — CID 19126314

IUPAC[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C32H24Cl2N2O5/c1-19-2-8-23(9-3-19)39-18-30(37)40-25-12-13-26-29(15-25)41-32(36)27(16-35)31(26)20-5-10-24(11-6-20)38-17-21-4-7-22(33)14-28(21)34/h2-15,31H,17-18,36H2,1H3
InChIKeyAWEYKRONYYEABN-UHFFFAOYSA-N
MW587.46 g/mol
LogP7.08
Rot. Bonds8

About [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate (PubChem CID 19126314) has the molecular formula C32H24Cl2N2O5 and a molecular weight of 587.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
PubChem CID19126314
Molecular FormulaC32H24Cl2N2O5
Molecular Weight587.46 g/mol
Exact Mass586.11
IUPAC Name[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C32H24Cl2N2O5/c1-19-2-8-23(9-3-19)39-18-30(37)40-25-12-13-26-29(15-25)41-32(36)27(16-35)31(26)20-5-10-24(11-6-20)38-17-21-4-7-22(33)14-28(21)34/h2-15,31H,17-18,36H2,1H3
InChIKeyAWEYKRONYYEABN-UHFFFAOYSA-N
XLogP7.08
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.46
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate 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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126358
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126912
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19126870
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19127870
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120678
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19126533
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126476
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126327
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126309
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125925
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19127817

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate (CID 19126314) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate?
The InChIKey is AWEYKRONYYEABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N2O5/c1-19-2-8-23(9-3-19)39-18-30(37)40-25-12-13-26-29(15-25)41-32(36)27(16-35)31(26)20-5-10-24(11-6-20)38-17-21-4-7-22(33)14-28(21)34/h2-15,31H,17-18,36H2,1H3.
What are the key properties of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate?
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate has a molecular weight of 587.46 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 19126314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).