2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione

C35H23F2NO3 — CID 138500744

IUPAC2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2oc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc21
InChIInChI=1S/C35H23F2NO3/c1-35(2)28-15-22(38(20-9-5-3-6-10-20)21-11-7-4-8-12-21)13-14-24(28)34-29(35)17-23(41-34)16-27-32(39)25-18-30(36)31(37)19-26(25)33(27)40/h3-19H,1-2H3
InChIKeyZNFOWQUDNQRAEK-UHFFFAOYSA-N
MW543.57 g/mol
LogP8.80
Rot. Bonds4

About 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 138500744) has the molecular formula C35H23F2NO3 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID138500744
Molecular FormulaC35H23F2NO3
Molecular Weight543.57 g/mol
Exact Mass543.16
IUPAC Name2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2oc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc21
InChIInChI=1S/C35H23F2NO3/c1-35(2)28-15-22(38(20-9-5-3-6-10-20)21-11-7-4-8-12-21)13-14-24(28)34-29(35)17-23(41-34)16-27-32(39)25-18-30(36)31(37)19-26(25)33(27)40/h3-19H,1-2H3
InChIKeyZNFOWQUDNQRAEK-UHFFFAOYSA-N
XLogP8.80
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione
CID 138500571
2-[(2Z)-2-[[6-(N-(2,6-dimethyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138500668
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500693
2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 166749792
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
6,6,12,12-tetramethyl-2-(N-phenylanilino)indeno[1,2-b]fluorene-8-carbaldehyde
CID 89335581
5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
CID 138500656
7-[2-[4-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 91310997
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 159989836
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500720

Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 138500744) is 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2oc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc21.
What is the InChIKey of 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is ZNFOWQUDNQRAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F2NO3/c1-35(2)28-15-22(38(20-9-5-3-6-10-20)21-11-7-4-8-12-21)13-14-24(28)34-29(35)17-23(41-34)16-27-32(39)25-18-30(36)31(37)19-26(25)33(27)40/h3-19H,1-2H3.
What are the key properties of 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 543.57 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 138500744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).