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

C33H26Cl2N2O5 — CID 19126912

IUPAC[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1C
InChIInChI=1S/C33H26Cl2N2O5/c1-19-6-9-25(12-20(19)2)40-18-31(38)41-26-10-11-27-30(15-26)42-33(37)28(16-36)32(27)21-4-3-5-24(13-21)39-17-22-7-8-23(34)14-29(22)35/h3-15,32H,17-18,37H2,1-2H3
InChIKeyMIKOUDGASLLQJB-UHFFFAOYSA-N
MW601.49 g/mol
LogP7.39
Rot. Bonds8

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 19126912) has the molecular formula C33H26Cl2N2O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID19126912
Molecular FormulaC33H26Cl2N2O5
Molecular Weight601.49 g/mol
Exact Mass600.12
IUPAC Name[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1C
InChIInChI=1S/C33H26Cl2N2O5/c1-19-6-9-25(12-20(19)2)40-18-31(38)41-26-10-11-27-30(15-26)42-33(37)28(16-36)32(27)21-4-3-5-24(13-21)39-17-22-7-8-23(34)14-29(22)35/h3-15,32H,17-18,37H2,1-2H3
InChIKeyMIKOUDGASLLQJB-UHFFFAOYSA-N
XLogP7.39
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871
[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-[(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]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19126314
[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-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19126749
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19126428
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19129789
[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-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19126878

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (CID 19126912) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1C.
What is the InChIKey of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is MIKOUDGASLLQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O5/c1-19-6-9-25(12-20(19)2)40-18-31(38)41-26-10-11-27-30(15-26)42-33(37)28(16-36)32(27)21-4-3-5-24(13-21)39-17-22-7-8-23(34)14-29(22)35/h3-15,32H,17-18,37H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 601.49 g/mol, XLogP of 7.39, 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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19126912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).