3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione

C22H20Cl2N2O3 — CID 11532081

IUPAC3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)c(=O)c1=O
InChIInChI=1S/C22H20Cl2N2O3/c1-3-29-22-19(20(27)21(22)28)25-18-7-5-4-6-13(18)15-10-26(2)11-16-14(15)8-12(23)9-17(16)24/h4-9,15,25H,3,10-11H2,1-2H3
InChIKeyHMEKFRHLDYRGBG-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.31
Rot. Bonds5

About 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione

3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 11532081) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID11532081
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)c(=O)c1=O
InChIInChI=1S/C22H20Cl2N2O3/c1-3-29-22-19(20(27)21(22)28)25-18-7-5-4-6-13(18)15-10-26(2)11-16-14(15)8-12(23)9-17(16)24/h4-9,15,25H,3,10-11H2,1-2H3
InChIKeyHMEKFRHLDYRGBG-UHFFFAOYSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione (CID 11532081) is 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)c(=O)c1=O.
What is the InChIKey of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is HMEKFRHLDYRGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-3-29-22-19(20(27)21(22)28)25-18-7-5-4-6-13(18)15-10-26(2)11-16-14(15)8-12(23)9-17(16)24/h4-9,15,25H,3,10-11H2,1-2H3.
What are the key properties of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione?
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 431.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11532081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).