[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate

C25H23Cl2NO4 — CID 87837670

IUPAC[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c(-c3ccccc3)c2)c(Cl)c1C
InChIInChI=1S/C25H23Cl2NO4/c1-14(2)25(30)28-21-11-10-18(12-19(21)17-8-6-5-7-9-17)32-24-20(26)13-22(31-16(4)29)15(3)23(24)27/h5-14H,1-4H3,(H,28,30)
InChIKeyFCYNJPOFTMDQSR-UHFFFAOYSA-N
MW472.37 g/mol
LogP7.28
Rot. Bonds6

About [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate

[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate (PubChem CID 87837670) has the molecular formula C25H23Cl2NO4 and a molecular weight of 472.37 g/mol. Its IUPAC name is [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate.

Molecular Properties

Compound Name[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate
PubChem CID87837670
Molecular FormulaC25H23Cl2NO4
Molecular Weight472.37 g/mol
Exact Mass471.10
IUPAC Name[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c(-c3ccccc3)c2)c(Cl)c1C
InChIInChI=1S/C25H23Cl2NO4/c1-14(2)25(30)28-21-11-10-18(12-19(21)17-8-6-5-7-9-17)32-24-20(26)13-22(31-16(4)29)15(3)23(24)27/h5-14H,1-4H3,(H,28,30)
InChIKeyFCYNJPOFTMDQSR-UHFFFAOYSA-N
XLogP7.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] 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

[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
CID 91003031
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-phenylphenyl)propanamide
CID 7794737
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
CID 18448802
(3-acetyloxy-2-chloro-4-phenylphenyl) acetate
CID 139930381
(2-chloro-3-phenylphenyl) acetate
CID 54501671
[1-acetyloxy-2-oxo-2-(2-phenylanilino)ethyl] acetate
CID 11500814
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
N-[3-chloro-5-(4-ethylphenoxy)-2-hydroxy-4-methylphenyl]-2-methylpropanamide
CID 20679534
N-(4-chloro-2-methylphenyl)-2-(4-phenylphenoxy)propanamide
CID 19191556
(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid
CID 59678436
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate?
The IUPAC name of [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate (CID 87837670) is [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate.
What is the SMILES notation for [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate?
The canonical SMILES for [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate is CC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c(-c3ccccc3)c2)c(Cl)c1C.
What is the InChIKey of [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate?
The InChIKey is FCYNJPOFTMDQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO4/c1-14(2)25(30)28-21-11-10-18(12-19(21)17-8-6-5-7-9-17)32-24-20(26)13-22(31-16(4)29)15(3)23(24)27/h5-14H,1-4H3,(H,28,30).
What are the key properties of [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate?
[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate has a molecular weight of 472.37 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate is sourced from PubChem (CID 87837670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).