4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline

C28H28FNO — CID 123907756

IUPAC4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline
SMILESC=C1C=CC=C(C2CC(C(C)(C)C)=c3cc(-c4ccccc4F)cc(OC)c3=N2)C=C1
InChIInChI=1S/C28H28FNO/c1-18-9-8-10-19(14-13-18)25-17-23(28(2,3)4)22-15-20(16-26(31-5)27(22)30-25)21-11-6-7-12-24(21)29/h6-16,25H,1,17H2,2-5H3
InChIKeyGSADTLMTQDXMDJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.70
Rot. Bonds3

About 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline

4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline (PubChem CID 123907756) has the molecular formula C28H28FNO and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline.

Molecular Properties

Compound Name4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline
PubChem CID123907756
Molecular FormulaC28H28FNO
Molecular Weight413.54 g/mol
Exact Mass413.22
IUPAC Name4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline
SMILESC=C1C=CC=C(C2CC(C(C)(C)C)=c3cc(-c4ccccc4F)cc(OC)c3=N2)C=C1
InChIInChI=1S/C28H28FNO/c1-18-9-8-10-19(14-13-18)25-17-23(28(2,3)4)22-15-20(16-26(31-5)27(22)30-25)21-11-6-7-12-24(21)29/h6-16,25H,1,17H2,2-5H3
InChIKeyGSADTLMTQDXMDJ-UHFFFAOYSA-N
XLogP5.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline?
The IUPAC name of 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline (CID 123907756) is 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline.
What is the SMILES notation for 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline?
The canonical SMILES for 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline is C=C1C=CC=C(C2CC(C(C)(C)C)=c3cc(-c4ccccc4F)cc(OC)c3=N2)C=C1.
What is the InChIKey of 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline?
The InChIKey is GSADTLMTQDXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO/c1-18-9-8-10-19(14-13-18)25-17-23(28(2,3)4)22-15-20(16-26(31-5)27(22)30-25)21-11-6-7-12-24(21)29/h6-16,25H,1,17H2,2-5H3.
What are the key properties of 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline?
4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline has a molecular weight of 413.54 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2-fluorophenyl)-8-methoxy-2-(5-methylidenecyclohepta-1,3,6-trien-1-yl)-2,3-dihydroquinoline is sourced from PubChem (CID 123907756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).