2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid

C28H24N2O2 — CID 91075714

IUPAC2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3CCCc4cc(C=C(C#N)C(=O)O)ccc43)cc21
InChIInChI=1S/C28H24N2O2/c1-28(2)24-8-4-3-7-22(24)23-11-10-21(16-25(23)28)30-13-5-6-19-14-18(9-12-26(19)30)15-20(17-29)27(31)32/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,31,32)
InChIKeyPDFKYNPTGGRKBF-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.07
Rot. Bonds3

About 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid

2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid (PubChem CID 91075714) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
PubChem CID91075714
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3CCCc4cc(C=C(C#N)C(=O)O)ccc43)cc21
InChIInChI=1S/C28H24N2O2/c1-28(2)24-8-4-3-7-22(24)23-11-10-21(16-25(23)28)30-13-5-6-19-14-18(9-12-26(19)30)15-20(17-29)27(31)32/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,31,32)
InChIKeyPDFKYNPTGGRKBF-UHFFFAOYSA-N
XLogP6.07
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid with MolForge

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Related Compounds

4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574296
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
(E)-2-cyano-3-[1-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 123432724
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 90809411
(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89435820
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[cyclohexane-1,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 91214986
1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071639
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
10-[5-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-6,7-dihydronaphthalen-1-yl]-9,9-dimethylacridine
CID 89070990
1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 118671922
10-[8-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl]-9,9-dimethylacridine
CID 90948787
1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071530

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid (CID 91075714) is 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid is CC1(C)c2ccccc2-c2ccc(N3CCCc4cc(C=C(C#N)C(=O)O)ccc43)cc21.
What is the InChIKey of 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
The InChIKey is PDFKYNPTGGRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-28(2)24-8-4-3-7-22(24)23-11-10-21(16-25(23)28)30-13-5-6-19-14-18(9-12-26(19)30)15-20(17-29)27(31)32/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,31,32).
What are the key properties of 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid?
2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid has a molecular weight of 420.51 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 91075714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).