2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde

C25H21FN2O — CID 170149113

IUPAC2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde
SMILESCc1ccc2nc(-c3ccc(-c4ccc(N(C)C)cc4)c(F)c3)cc(C=O)c2c1
InChIInChI=1S/C25H21FN2O/c1-16-4-11-24-22(12-16)19(15-29)14-25(27-24)18-7-10-21(23(26)13-18)17-5-8-20(9-6-17)28(2)3/h4-15H,1-3H3
InChIKeyGBEJFUNWHLAQAI-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.89
Rot. Bonds4

About 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde

2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde (PubChem CID 170149113) has the molecular formula C25H21FN2O and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde
PubChem CID170149113
Molecular FormulaC25H21FN2O
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Name2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde
SMILESCc1ccc2nc(-c3ccc(-c4ccc(N(C)C)cc4)c(F)c3)cc(C=O)c2c1
InChIInChI=1S/C25H21FN2O/c1-16-4-11-24-22(12-16)19(15-29)14-25(27-24)18-7-10-21(23(26)13-18)17-5-8-20(9-6-17)28(2)3/h4-15H,1-3H3
InChIKeyGBEJFUNWHLAQAI-UHFFFAOYSA-N
XLogP5.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde?
The IUPAC name of 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde (CID 170149113) is 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde.
What is the SMILES notation for 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde?
The canonical SMILES for 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde is Cc1ccc2nc(-c3ccc(-c4ccc(N(C)C)cc4)c(F)c3)cc(C=O)c2c1.
What is the InChIKey of 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde?
The InChIKey is GBEJFUNWHLAQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O/c1-16-4-11-24-22(12-16)19(15-29)14-25(27-24)18-7-10-21(23(26)13-18)17-5-8-20(9-6-17)28(2)3/h4-15H,1-3H3.
What are the key properties of 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde?
2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde has a molecular weight of 384.45 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde is sourced from PubChem (CID 170149113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).