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

C32H26N2O5 — CID 19126471

IUPAC[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
SMILESCc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)COc5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C32H26N2O5/c1-21-10-12-22(13-11-21)19-36-25-9-5-6-23(16-25)31-27-15-14-26(17-29(27)39-32(34)28(31)18-33)38-30(35)20-37-24-7-3-2-4-8-24/h2-17,31H,19-20,34H2,1H3
InChIKeyYEULDQKKRNJVJC-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.78
Rot. Bonds8

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

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19126471) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
PubChem CID19126471
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
SMILESCc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)COc5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C32H26N2O5/c1-21-10-12-22(13-11-21)19-36-25-9-5-6-23(16-25)31-27-15-14-26(17-29(27)39-32(34)28(31)18-33)38-30(35)20-37-24-7-3-2-4-8-24/h2-17,31H,19-20,34H2,1H3
InChIKeyYEULDQKKRNJVJC-UHFFFAOYSA-N
XLogP5.78
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.78
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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126493
[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] 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-(2,4-dichlorophenoxy)acetate
CID 19126476
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126254
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
CID 19126518
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19121361
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19126972
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126468

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?
The IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate (CID 19126471) is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?
The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate is Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)COc5ccccc5)ccc43)c2)cc1.
What is the InChIKey of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?
The InChIKey is YEULDQKKRNJVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-21-10-12-22(13-11-21)19-36-25-9-5-6-23(16-25)31-27-15-14-26(17-29(27)39-32(34)28(31)18-33)38-30(35)20-37-24-7-3-2-4-8-24/h2-17,31H,19-20,34H2,1H3.
What are the key properties of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate?
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate has a molecular weight of 518.57 g/mol, XLogP of 5.78, 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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19126471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).