4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline

C20H21BrFNO3 — CID 130354614

IUPAC4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline
SMILESC=C1CC(c2cc(Br)ccc2F)c2c(cc(OC)c(OC)c2OC)N1C
InChIInChI=1S/C20H21BrFNO3/c1-11-8-14(13-9-12(21)6-7-15(13)22)18-16(23(11)2)10-17(24-3)19(25-4)20(18)26-5/h6-7,9-10,14H,1,8H2,2-5H3
InChIKeyWWMMVWBCCXLHMV-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.10
Rot. Bonds4

About 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline

4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline (PubChem CID 130354614) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline
PubChem CID130354614
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline
SMILESC=C1CC(c2cc(Br)ccc2F)c2c(cc(OC)c(OC)c2OC)N1C
InChIInChI=1S/C20H21BrFNO3/c1-11-8-14(13-9-12(21)6-7-15(13)22)18-16(23(11)2)10-17(24-3)19(25-4)20(18)26-5/h6-7,9-10,14H,1,8H2,2-5H3
InChIKeyWWMMVWBCCXLHMV-UHFFFAOYSA-N
XLogP5.10
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline (CID 130354614) is 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline is C=C1CC(c2cc(Br)ccc2F)c2c(cc(OC)c(OC)c2OC)N1C.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline?
The InChIKey is WWMMVWBCCXLHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-11-8-14(13-9-12(21)6-7-15(13)22)18-16(23(11)2)10-17(24-3)19(25-4)20(18)26-5/h6-7,9-10,14H,1,8H2,2-5H3.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline?
4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline has a molecular weight of 422.29 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-5,6,7-trimethoxy-1-methyl-2-methylidene-3,4-dihydroquinoline is sourced from PubChem (CID 130354614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).