[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

C27H19Cl5N2O4 — CID 19120776

IUPAC[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)cc1
InChIInChI=1S/C27H19Cl5N2O4/c1-12(2)13-3-5-14(6-4-13)20-16-8-7-15(9-18(16)38-27(34)17(20)10-33)37-19(35)11-36-26-24(31)22(29)21(28)23(30)25(26)32/h3-9,12,20H,11,34H2,1-2H3
InChIKeyWTTTVXWDSXYUKW-UHFFFAOYSA-N
MW612.72 g/mol
LogP8.28
Rot. Bonds6

About [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (PubChem CID 19120776) has the molecular formula C27H19Cl5N2O4 and a molecular weight of 612.72 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
PubChem CID19120776
Molecular FormulaC27H19Cl5N2O4
Molecular Weight612.72 g/mol
Exact Mass609.98
IUPAC Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)cc1
InChIInChI=1S/C27H19Cl5N2O4/c1-12(2)13-3-5-14(6-4-13)20-16-8-7-15(9-18(16)38-27(34)17(20)10-33)37-19(35)11-36-26-24(31)22(29)21(28)23(30)25(26)32/h3-9,12,20H,11,34H2,1-2H3
InChIKeyWTTTVXWDSXYUKW-UHFFFAOYSA-N
XLogP8.28
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19121096
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[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-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123091
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123331
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19120754
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120678
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125004
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19127327
[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-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19121170

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (CID 19120776) is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is CC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?
The InChIKey is WTTTVXWDSXYUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl5N2O4/c1-12(2)13-3-5-14(6-4-13)20-16-8-7-15(9-18(16)38-27(34)17(20)10-33)37-19(35)11-36-26-24(31)22(29)21(28)23(30)25(26)32/h3-9,12,20H,11,34H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate has a molecular weight of 612.72 g/mol, XLogP of 8.28, 6 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-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is sourced from PubChem (CID 19120776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).