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

C31H23ClN2O5 — CID 19126551

IUPAC[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3)ccc2C1c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C31H23ClN2O5/c32-27-12-5-4-7-21(27)18-36-23-11-6-8-20(15-23)30-25-14-13-24(16-28(25)39-31(34)26(30)17-33)38-29(35)19-37-22-9-2-1-3-10-22/h1-16,30H,18-19,34H2
InChIKeyYAIVFVJAFZZGBY-UHFFFAOYSA-N
MW538.99 g/mol
LogP6.12
Rot. Bonds8

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

[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19126551) has the molecular formula C31H23ClN2O5 and a molecular weight of 538.99 g/mol. Its IUPAC name is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
PubChem CID19126551
Molecular FormulaC31H23ClN2O5
Molecular Weight538.99 g/mol
Exact Mass538.13
IUPAC Name[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3)ccc2C1c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C31H23ClN2O5/c32-27-12-5-4-7-21(27)18-36-23-11-6-8-20(15-23)30-25-14-13-24(16-28(25)39-31(34)26(30)17-33)38-29(35)19-37-22-9-2-1-3-10-22/h1-16,30H,18-19,34H2
InChIKeyYAIVFVJAFZZGBY-UHFFFAOYSA-N
XLogP6.12
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 56.12
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-[(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-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871
[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] 2-(4-chloro-3-methylphenoxy)acetate
CID 19126428
[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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471
[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-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129694
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126397
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127510
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate?
The IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate (CID 19126551) is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate.
What is the SMILES notation for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate?
The canonical SMILES for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3)ccc2C1c1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate?
The InChIKey is YAIVFVJAFZZGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O5/c32-27-12-5-4-7-21(27)18-36-23-11-6-8-20(15-23)30-25-14-13-24(16-28(25)39-31(34)26(30)17-33)38-29(35)19-37-22-9-2-1-3-10-22/h1-16,30H,18-19,34H2.
What are the key properties of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate?
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate has a molecular weight of 538.99 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19126551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).