[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate

C26H20Cl2N2O6 — CID 19122720

IUPAC[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4Cl)ccc32)cc1OC
InChIInChI=1S/C26H20Cl2N2O6/c1-32-21-7-3-14(9-23(21)33-2)25-17-6-5-16(11-22(17)36-26(30)18(25)12-29)35-24(31)13-34-20-8-4-15(27)10-19(20)28/h3-11,25H,13,30H2,1-2H3
InChIKeyLLWHJBSBTUOLOF-UHFFFAOYSA-N
MW527.36 g/mol
LogP5.21
Rot. Bonds7

About [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 19122720) has the molecular formula C26H20Cl2N2O6 and a molecular weight of 527.36 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID19122720
Molecular FormulaC26H20Cl2N2O6
Molecular Weight527.36 g/mol
Exact Mass526.07
IUPAC Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4Cl)ccc32)cc1OC
InChIInChI=1S/C26H20Cl2N2O6/c1-32-21-7-3-14(9-23(21)33-2)25-17-6-5-16(11-22(17)36-26(30)18(25)12-29)35-24(31)13-34-20-8-4-15(27)10-19(20)28/h3-11,25H,13,30H2,1-2H3
InChIKeyLLWHJBSBTUOLOF-UHFFFAOYSA-N
XLogP5.21
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.36
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19123017
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19127160
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19123960
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127110
[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-(2,4-dichlorophenoxy)acetate
CID 19126476
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19122202
[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]phenyl]-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126358
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19127253
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate (CID 19122720) is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4Cl)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is LLWHJBSBTUOLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O6/c1-32-21-7-3-14(9-23(21)33-2)25-17-6-5-16(11-22(17)36-26(30)18(25)12-29)35-24(31)13-34-20-8-4-15(27)10-19(20)28/h3-11,25H,13,30H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate?
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 527.36 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 19122720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).