(4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline

C26H24FNO — CID 100990230

IUPAC(4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline
SMILESC[C@@H]1CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIInChI=1S/C26H24FNO/c1-16-15-26(2,3)28-21-12-11-20-19-9-4-5-10-22(19)29-23(25(20)24(16)21)14-17-7-6-8-18(27)13-17/h4-14,16,28H,15H2,1-3H3/b23-14-/t16-/m1/s1
InChIKeyJZSQQWIXOHEGHQ-GMPVXANTSA-N
MW385.48 g/mol
LogP7.08
Rot. Bonds1

About (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline

(4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline (PubChem CID 100990230) has the molecular formula C26H24FNO and a molecular weight of 385.48 g/mol. Its IUPAC name is (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline.

Molecular Properties

Compound Name(4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline
PubChem CID100990230
Molecular FormulaC26H24FNO
Molecular Weight385.48 g/mol
Exact Mass385.18
IUPAC Name(4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline
SMILESC[C@@H]1CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIInChI=1S/C26H24FNO/c1-16-15-26(2,3)28-21-12-11-20-19-9-4-5-10-22(19)29-23(25(20)24(16)21)14-17-7-6-8-18(27)13-17/h4-14,16,28H,15H2,1-3H3/b23-14-/t16-/m1/s1
InChIKeyJZSQQWIXOHEGHQ-GMPVXANTSA-N
XLogP7.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-bromophenyl)methylidene]-2,2,4-trimethyl-1H-chromeno[3,4-f]quinoline
CID 10813169
(5Z)-9-fluoro-2,2,4-trimethyl-5-[(3-methylphenyl)methylidene]-1H-chromeno[3,4-f]quinoline
CID 59971100
9-fluoro-2,2,4-trimethyl-5-[(3-methylphenyl)methylidene]-1H-chromeno[3,4-f]quinoline
CID 72610345
(4R)-7-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinoline
CID 97297931
(5Z)-5-benzylidene-9-chloro-2,2,4-trimethyl-1H-chromeno[3,4-f]quinoline
CID 23433665
(5Z)-5-[(2-bromophenyl)methylidene]-2,2,4-trimethyl-1H-chromeno[3,4-f]quinoline
CID 10741917
2,2,4-trimethyl-3,4-dihydro-1H-quinoline-6-carbaldehyde
CID 18937828
8-benzylidene-7-oxabicyclo[4.2.0]octa-1,3,5-triene
CID 70426487
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
CID 2016141
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337
(4R)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-7-amine
CID 57265971

Frequently Asked Questions

What is the IUPAC name of (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline?
The IUPAC name of (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline (CID 100990230) is (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline.
What is the SMILES notation for (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline?
The canonical SMILES for (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline is C[C@@H]1CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3.
What is the InChIKey of (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline?
The InChIKey is JZSQQWIXOHEGHQ-GMPVXANTSA-N. The full InChI is InChI=1S/C26H24FNO/c1-16-15-26(2,3)28-21-12-11-20-19-9-4-5-10-22(19)29-23(25(20)24(16)21)14-17-7-6-8-18(27)13-17/h4-14,16,28H,15H2,1-3H3/b23-14-/t16-/m1/s1.
What are the key properties of (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline?
(4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline has a molecular weight of 385.48 g/mol, XLogP of 7.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5Z)-5-[(3-fluorophenyl)methylidene]-2,2,4-trimethyl-3,4-dihydro-1H-chromeno[3,4-f]quinoline is sourced from PubChem (CID 100990230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).