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

C25H17Cl3N2O4 — CID 19122202

IUPAC[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H17Cl3N2O4/c1-13-8-14(26)3-7-21(13)32-12-23(31)33-16-4-6-18-22(10-16)34-25(30)19(11-29)24(18)17-5-2-15(27)9-20(17)28/h2-10,24H,12,30H2,1H3
InChIKeyQIEDTHKOCQSHIQ-UHFFFAOYSA-N
MW515.78 g/mol
LogP6.16
Rot. Bonds5

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

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 19122202) has the molecular formula C25H17Cl3N2O4 and a molecular weight of 515.78 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID19122202
Molecular FormulaC25H17Cl3N2O4
Molecular Weight515.78 g/mol
Exact Mass514.03
IUPAC Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H17Cl3N2O4/c1-13-8-14(26)3-7-21(13)32-12-23(31)33-16-4-6-18-22(10-16)34-25(30)19(11-29)24(18)17-5-2-15(27)9-20(17)28/h2-10,24H,12,30H2,1H3
InChIKeyQIEDTHKOCQSHIQ-UHFFFAOYSA-N
XLogP6.16
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19123960
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19122212
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19125160
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19122720
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19126314
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19122142

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 19122202) is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is QIEDTHKOCQSHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3N2O4/c1-13-8-14(26)3-7-21(13)32-12-23(31)33-16-4-6-18-22(10-16)34-25(30)19(11-29)24(18)17-5-2-15(27)9-20(17)28/h2-10,24H,12,30H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 515.78 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 19122202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).