(2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one

C20H15Cl2NO4 — CID 70523732

IUPAC(2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(=O)Oc1c(Cl)cccc1Cl.O=C1C=CC(=Nc2ccc(O)cc2)C=C1
InChIInChI=1S/C12H9NO2.C8H6Cl2O2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-5(11)12-8-6(9)3-2-4-7(8)10/h1-8,14H;2-4H,1H3
InChIKeyRHGDKORFTCRMSX-UHFFFAOYSA-N
MW404.25 g/mol
LogP5.08
Rot. Bonds2

About (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one

(2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 70523732) has the molecular formula C20H15Cl2NO4 and a molecular weight of 404.25 g/mol. Its IUPAC name is (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID70523732
Molecular FormulaC20H15Cl2NO4
Molecular Weight404.25 g/mol
Exact Mass403.04
IUPAC Name(2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(=O)Oc1c(Cl)cccc1Cl.O=C1C=CC(=Nc2ccc(O)cc2)C=C1
InChIInChI=1S/C12H9NO2.C8H6Cl2O2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-5(11)12-8-6(9)3-2-4-7(8)10/h1-8,14H;2-4H,1H3
InChIKeyRHGDKORFTCRMSX-UHFFFAOYSA-N
XLogP5.08
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.25
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one (CID 70523732) is (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one is CC(=O)Oc1c(Cl)cccc1Cl.O=C1C=CC(=Nc2ccc(O)cc2)C=C1.
What is the InChIKey of (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is RHGDKORFTCRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.C8H6Cl2O2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-5(11)12-8-6(9)3-2-4-7(8)10/h1-8,14H;2-4H,1H3.
What are the key properties of (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one?
(2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 404.25 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) acetate;4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70523732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).