1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione

C27H26Cl2N2O2 — CID 68830514

IUPAC1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione
SMILESCCN(CC)c1ccc(C2(C)C(=O)c3c(Cl)cc(Cl)cc3N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H26Cl2N2O2/c1-4-30(5-2)21-13-11-19(12-14-21)27(3)25(32)24-22(29)15-20(28)16-23(24)31(26(27)33)17-18-9-7-6-8-10-18/h6-16H,4-5,17H2,1-3H3
InChIKeyGMGZTDROSZRCCY-UHFFFAOYSA-N
MW481.42 g/mol
LogP6.53
Rot. Bonds6

About 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione

1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione (PubChem CID 68830514) has the molecular formula C27H26Cl2N2O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione
PubChem CID68830514
Molecular FormulaC27H26Cl2N2O2
Molecular Weight481.42 g/mol
Exact Mass480.14
IUPAC Name1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione
SMILESCCN(CC)c1ccc(C2(C)C(=O)c3c(Cl)cc(Cl)cc3N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H26Cl2N2O2/c1-4-30(5-2)21-13-11-19(12-14-21)27(3)25(32)24-22(29)15-20(28)16-23(24)31(26(27)33)17-18-9-7-6-8-10-18/h6-16H,4-5,17H2,1-3H3
InChIKeyGMGZTDROSZRCCY-UHFFFAOYSA-N
XLogP6.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione?
The IUPAC name of 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione (CID 68830514) is 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione.
What is the SMILES notation for 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione?
The canonical SMILES for 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione is CCN(CC)c1ccc(C2(C)C(=O)c3c(Cl)cc(Cl)cc3N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione?
The InChIKey is GMGZTDROSZRCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2/c1-4-30(5-2)21-13-11-19(12-14-21)27(3)25(32)24-22(29)15-20(28)16-23(24)31(26(27)33)17-18-9-7-6-8-10-18/h6-16H,4-5,17H2,1-3H3.
What are the key properties of 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione?
1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione has a molecular weight of 481.42 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione is sourced from PubChem (CID 68830514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).