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

C31H22Cl2N2O5 — CID 19126871

IUPAC[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H22Cl2N2O5/c32-21-10-9-20(27(33)14-21)17-37-23-8-4-5-19(13-23)30-25-12-11-24(15-28(25)40-31(35)26(30)16-34)39-29(36)18-38-22-6-2-1-3-7-22/h1-15,30H,17-18,35H2
InChIKeyVSVMMFJQWBTTNJ-UHFFFAOYSA-N
MW573.43 g/mol
LogP6.77
Rot. Bonds8

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19126871) has the molecular formula C31H22Cl2N2O5 and a molecular weight of 573.43 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
PubChem CID19126871
Molecular FormulaC31H22Cl2N2O5
Molecular Weight573.43 g/mol
Exact Mass572.09
IUPAC Name[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H22Cl2N2O5/c32-21-10-9-20(27(33)14-21)17-37-23-8-4-5-19(13-23)30-25-12-11-24(15-28(25)40-31(35)26(30)16-34)39-29(36)18-38-22-6-2-1-3-7-22/h1-15,30H,17-18,35H2
InChIKeyVSVMMFJQWBTTNJ-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'}

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Related Compounds

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19126870
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126912
[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-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126397
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19126607
[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] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19126878
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19126428
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437

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-phenoxyacetate?
The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate (CID 19126871) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?
The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3)ccc2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?
The InChIKey is VSVMMFJQWBTTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N2O5/c32-21-10-9-20(27(33)14-21)17-37-23-8-4-5-19(13-23)30-25-12-11-24(15-28(25)40-31(35)26(30)16-34)39-29(36)18-38-22-6-2-1-3-7-22/h1-15,30H,17-18,35H2.
What are the key properties of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate 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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19126871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).