[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate

C39H31ClN2O5 — CID 19127571

IUPAC[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(c4ccccc4)c4ccccc4)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C39H31ClN2O5/c1-2-44-35-21-27(17-20-33(35)45-24-28-15-9-10-16-32(28)40)37-30-19-18-29(22-34(30)47-38(42)31(37)23-41)46-39(43)36(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-22,36-37H,2,24,42H2,1H3
InChIKeyYMKQKPRDMGQFFA-UHFFFAOYSA-N
MW643.14 g/mol
LogP8.27
Rot. Bonds10

About [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate (PubChem CID 19127571) has the molecular formula C39H31ClN2O5 and a molecular weight of 643.14 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
PubChem CID19127571
Molecular FormulaC39H31ClN2O5
Molecular Weight643.14 g/mol
Exact Mass642.19
IUPAC Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(c4ccccc4)c4ccccc4)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C39H31ClN2O5/c1-2-44-35-21-27(17-20-33(35)45-24-28-15-9-10-16-32(28)40)37-30-19-18-29(22-34(30)47-38(42)31(37)23-41)46-39(43)36(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-22,36-37H,2,24,42H2,1H3
InChIKeyYMKQKPRDMGQFFA-UHFFFAOYSA-N
XLogP8.27
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 58.27
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-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19123974
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19127535
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127510
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19123175
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
CID 19127092
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19123939
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127844
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate
CID 19127732
[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 139582135

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate?
The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate (CID 19127571) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate.
What is the SMILES notation for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate?
The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(c4ccccc4)c4ccccc4)ccc32)ccc1OCc1ccccc1Cl.
What is the InChIKey of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate?
The InChIKey is YMKQKPRDMGQFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN2O5/c1-2-44-35-21-27(17-20-33(35)45-24-28-15-9-10-16-32(28)40)37-30-19-18-29(22-34(30)47-38(42)31(37)23-41)46-39(43)36(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-22,36-37H,2,24,42H2,1H3.
What are the key properties of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate?
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate has a molecular weight of 643.14 g/mol, XLogP of 8.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate is sourced from PubChem (CID 19127571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).