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

C32H25ClN2O5 — CID 19126428

IUPAC[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3)c2)ccc1Cl
InChIInChI=1S/C32H25ClN2O5/c1-20-14-24(11-13-28(20)33)38-19-30(36)39-25-10-12-26-29(16-25)40-32(35)27(17-34)31(26)22-8-5-9-23(15-22)37-18-21-6-3-2-4-7-21/h2-16,31H,18-19,35H2,1H3
InChIKeyOYTXQNSTHAVJEH-UHFFFAOYSA-N
MW553.01 g/mol
LogP6.43
Rot. Bonds8

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

[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 19126428) has the molecular formula C32H25ClN2O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID19126428
Molecular FormulaC32H25ClN2O5
Molecular Weight553.01 g/mol
Exact Mass552.15
IUPAC Name[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3)c2)ccc1Cl
InChIInChI=1S/C32H25ClN2O5/c1-20-14-24(11-13-28(20)33)38-19-30(36)39-25-10-12-26-29(16-25)40-32(35)27(17-34)31(26)22-8-5-9-23(15-22)37-18-21-6-3-2-4-7-21/h2-16,31H,18-19,35H2,1H3
InChIKeyOYTXQNSTHAVJEH-UHFFFAOYSA-N
XLogP6.43
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 56.43
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-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-phenoxyacetate
CID 19126471
[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-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126397
[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-(3-methylphenoxy)acetate
CID 19126493
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19125709
[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-phenoxyacetate
CID 19126871
[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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126476

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate (CID 19126428) is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3)c2)ccc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is OYTXQNSTHAVJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5/c1-20-14-24(11-13-28(20)33)38-19-30(36)39-25-10-12-26-29(16-25)40-32(35)27(17-34)31(26)22-8-5-9-23(15-22)37-18-21-6-3-2-4-7-21/h2-16,31H,18-19,35H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate?
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 553.01 g/mol, XLogP of 6.43, 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-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 19126428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).