[2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate

C20H19Cl2NO3 — CID 59274578

IUPAC[2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
SMILESCC1=C(C(=O)Oc2ccccc2Nc2ccc(Cl)cc2Cl)OC(C)C1C
InChIInChI=1S/C20H19Cl2NO3/c1-11-12(2)19(25-13(11)3)20(24)26-18-7-5-4-6-17(18)23-16-9-8-14(21)10-15(16)22/h4-11,13,23H,1-3H3
InChIKeyIPWNZFIHIAMGBP-UHFFFAOYSA-N
MW392.28 g/mol
LogP5.97
Rot. Bonds4

About [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate

[2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate (PubChem CID 59274578) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
PubChem CID59274578
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name[2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
SMILESCC1=C(C(=O)Oc2ccccc2Nc2ccc(Cl)cc2Cl)OC(C)C1C
InChIInChI=1S/C20H19Cl2NO3/c1-11-12(2)19(25-13(11)3)20(24)26-18-7-5-4-6-17(18)23-16-9-8-14(21)10-15(16)22/h4-11,13,23H,1-3H3
InChIKeyIPWNZFIHIAMGBP-UHFFFAOYSA-N
XLogP5.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate (CID 59274578) is [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate is CC1=C(C(=O)Oc2ccccc2Nc2ccc(Cl)cc2Cl)OC(C)C1C.
What is the InChIKey of [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
The InChIKey is IPWNZFIHIAMGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-11-12(2)19(25-13(11)3)20(24)26-18-7-5-4-6-17(18)23-16-9-8-14(21)10-15(16)22/h4-11,13,23H,1-3H3.
What are the key properties of [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
[2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)phenyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate is sourced from PubChem (CID 59274578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).