[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate

C31H22Cl2N2O5 — CID 19126397

IUPAC[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Cl)cc3Cl)ccc2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H22Cl2N2O5/c32-21-9-12-27(26(33)14-21)38-18-29(36)39-23-10-11-24-28(15-23)40-31(35)25(16-34)30(24)20-7-4-8-22(13-20)37-17-19-5-2-1-3-6-19/h1-15,30H,17-18,35H2
InChIKeyKDVJNGSONKKYLS-UHFFFAOYSA-N
MW573.43 g/mol
LogP6.77
Rot. Bonds8

About [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate

[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 19126397) has the molecular formula C31H22Cl2N2O5 and a molecular weight of 573.43 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID19126397
Molecular FormulaC31H22Cl2N2O5
Molecular Weight573.43 g/mol
Exact Mass572.09
IUPAC Name[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Cl)cc3Cl)ccc2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H22Cl2N2O5/c32-21-9-12-27(26(33)14-21)38-18-29(36)39-23-10-11-24-28(15-23)40-31(35)25(16-34)30(24)20-7-4-8-22(13-20)37-17-19-5-2-1-3-6-19/h1-15,30H,17-18,35H2
InChIKeyKDVJNGSONKKYLS-UHFFFAOYSA-N
XLogP6.77
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 56.77
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-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)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-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126476
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437
[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-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19126428
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126672
[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-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19126401
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19122720
[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-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19126399

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate (CID 19126397) is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Cl)cc3Cl)ccc2C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is KDVJNGSONKKYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N2O5/c32-21-9-12-27(26(33)14-21)38-18-29(36)39-23-10-11-24-28(15-23)40-31(35)25(16-34)30(24)20-7-4-8-22(13-20)37-17-19-5-2-1-3-6-19/h1-15,30H,17-18,35H2.
What are the key properties of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 573.43 g/mol, XLogP of 6.77, 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-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 19126397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).